ADMET / molecular-property virtual screening · generated 2026-06-10 22:20 UTC · RDKit descriptors + 2048-bit Morgan fingerprints + gradient-boosted ensembles trained on MoleculeNet & Therapeutics Data Commons.
Salbutamol (score 87) is the cleanest profile—negligible hERG (4%), CYP (≤15%), DILI (1%), and zero alerts—though its low caco2 (-5.45) flags permeability concerns consistent with poor oral absorption. Ibuprofen (81) and Morphine (79) are well-balanced with low CYP liabilities and good QED (0.82, 0.77), but Ibuprofen carries borderline DILI (45%) and Morphine notable CYP2D6 (34%) plus high BBB penetration. The single biggest liability across the set is concentrated hERG cardiotoxicity in the bottom tier: Ketoconazole (99%) and Loratadine (98%), both compounded by strong multi-CYP inhibition—Ketoconazole especially (CYP3A4 98%, CYP2C9 87%, DILI 99%, Ro5 violation).
| Endpoint | Task | Source | Random split | Scaffold split | Notes |
|---|---|---|---|---|---|
| Aqueous Solubility (logS) | reg | MoleculeNet | R²=0.900 RMSE 0.628 | R²=0.854 RMSE 0.884 | ESOL/Delaney. Higher = more soluble. |
| Lipophilicity (logD 7.4) | reg | MoleculeNet | R²=0.683 RMSE 0.668 | R²=0.712 RMSE 0.675 | AstraZeneca logD at pH 7.4. Sweet spot ~1-3. |
| BBB Penetration | cla | MoleculeNet | AUC=0.946 F1 0.94 | AUC=0.799 F1 0.94 | 1 = crosses blood-brain barrier. |
| hERG Cardiotox (blocker) | cla | TDC | AUC=0.837 F1 0.90 | AUC=0.904 F1 0.88 | 1 = hERG blocker (cardiotoxicity risk). Lower is safer. |
| Caco-2 Permeability | reg | TDC | R²=0.753 RMSE 0.405 | R²=0.703 RMSE 0.437 | Caco-2 apparent permeability. Higher = more permeable (> -5 good). |
| CYP3A4 Inhibition | cla | TDC | AUC=0.917 F1 0.79 | AUC=0.950 F1 0.82 | 1 = CYP3A4 inhibitor (drug-drug interaction risk). |
| CYP2D6 Inhibition | cla | TDC | AUC=0.879 F1 0.61 | AUC=0.901 F1 0.65 | 1 = CYP2D6 inhibitor (drug-drug interaction risk). |
| CYP2C9 Inhibition | cla | TDC | AUC=0.904 F1 0.75 | AUC=0.893 F1 0.65 | 1 = CYP2C9 inhibitor (drug-drug interaction risk). |
| Ames Mutagenicity | cla | TDC | AUC=0.895 F1 0.84 | AUC=0.768 F1 0.60 | 1 = mutagenic in the Ames test. Lower is safer. |
| DILI (Hepatotoxicity) | cla | TDC | AUC=0.871 F1 0.81 | AUC=0.582 F1 0.33 | 1 = drug-induced liver injury. Lower is safer. |
| Hepatocyte Clearance | reg | TDC | R²=0.240 RMSE 0.492 | R²=0.077 RMSE 0.540 | Intrinsic hepatocyte clearance (log10-trained). Lower = more stable. |
| Plasma Protein Binding | reg | TDC | R²=0.490 RMSE 13.230 | R²=0.456 RMSE 12.539 | Fraction bound to plasma protein (%). Very high (>99%) limits free drug. |
| Acute Toxicity (LD50) | reg | TDC | R²=0.604 RMSE 0.581 | R²=0.318 RMSE 0.888 | Rat oral LD50 as -log(mol/kg). Higher = more toxic. |
Random split = deterministic 80/20 (MoleculeNet baseline). Scaffold split = Bemis-Murcko scaffolds held out entirely — the harder, more realistic generalization estimate, and the number you should trust. Regression metrics for log-transformed PK endpoints are reported in log space.
| Molecule | Score | Aqueous Solubility (logS) log(mol/L) | Lipophilicity (logD 7.4) logD | BBB Penetration P(penetrant) | hERG Cardiotox (blocker) P(blocker) | Caco-2 Permeability log(Papp cm/s) | CYP3A4 Inhibition P(inhibitor) | CYP2D6 Inhibition P(inhibitor) | CYP2C9 Inhibition P(inhibitor) | Ames Mutagenicity P(mutagen) | DILI (Hepatotoxicity) P(hepatotox) | Hepatocyte Clearance uL/min/1e6 | Plasma Protein Binding % bound | Acute Toxicity (LD50) -log(mol/kg) | Drug-likeness & alerts |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Salbutamol CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 87 | -1.59 ⚠ | 0.42 | 3% | 4% | -5.45 | 2% | 15% | 0% | 10% | 1% | 12.92 | 21.76 | 2.42 | Ro5 0v Veber Ghose QED 0.639 SA 2.74 clean |
Ibuprofen CC(C)Cc1ccc(C(C)C(=O)O)cc1 | 81 | -3.17 | 0.91 | 42% | 41% | -4.46 | 1% | 3% | 2% | 2% | 45% | 19.02 | 75.52 | 2.41 | Ro5 0v Veber Ghose QED 0.822 SA 2.19 clean |
Paracetamol CC(=O)Nc1ccc(O)cc1 | 80 | -1.19 | 0.47 | 98% | 4% | -4.57 | 1% | 3% | 7% | 25% | 25% | 27.23 | 30.89 | 1.84 | Ro5 0v Veber Ghose QED 0.595 SA 1.41 Brenk:hydroquinone |
Morphine CN1CCC23C(O)=CCC1C2Cc1ccc(O)c2c1C3O2 | 79 | -3.35 ⚠ | 1.32 | 100% | 38% | -4.85 | 5% | 34% ⚠ | 4% ⚠ | 35% | 5% | 46.51 ⚠ | 64.70 | 3.31 | Ro5 0v Veber Ghose QED 0.769 SA 5.22 clean |
Caffeine Cn1c(=O)c2c(ncn2C)n(C)c1=O | 76 | -0.98 | 0.07 | 98% | 48% | -4.37 | 0% | 0% | 1% | 17% | 71% | 4.65 | 27.96 | 2.43 | Ro5 0v Veber Ghose QED 0.538 SA 2.3 clean |
Aspirin CC(=O)Oc1ccccc1C(=O)O | 76 | -1.68 | -0.18 | 49% | 3% | -4.58 | 0% | 0% | 4% | 5% | 66% | 16.40 | 51.13 | 2.22 | Ro5 0v Veber Ghose QED 0.55 SA 1.58 Brenk:phenol_ester |
Propranolol CC(C)NCC(O)COc1cccc2ccccc12 | 76 | -3.40 | 0.91 | 48% | 88% | -4.76 | 8% | 48% | 2% | 2% | 4% | 89.27 | 86.10 | 2.33 | Ro5 0v Veber Ghose QED 0.838 SA 2.3 clean |
Hydroquinone Oc1ccc(O)cc1 | 72 | 0.10 | 0.84 | 69% | 2% | -4.77 | 3% | 5% | 13% | 22% | 39% | 31.46 | 36.38 | 2.27 | Ro5 0v Veber Ghose QED 0.491 SA 1.53 Brenk:hydroquinone NIH:para_hydroquinone |
Thalidomide O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 | 70 | -2.74 | 0.68 ⚠ | 99% | 4% | -4.66 | 1% | 1% | 1% | 37% | 95% | 8.87 | 80.34 | 2.71 | Ro5 0v Veber Ghose QED 0.723 SA 2.6 Brenk:phthalimide |
Penicillin_G CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1… | 70 | -3.02 ⚠ | 0.28 | 2% | 33% | -5.69 | 1% | 3% | 1% | 3% | 45% | 17.59 | 59.19 | 2.33 | Ro5 0v Veber Ghose QED 0.798 SA 3.2 NIH:betalactam |
Diazepam CN1C(=O)CN=C(c2ccccc2)c2ccc(Cl)cc21 | 69 | -3.80 | 2.88 | 100% | 43% | -4.39 | 33% | 14% | 66% | 3% | 96% | 6.21 | 91.08 | 2.31 | Ro5 0v Veber Ghose QED 0.792 SA 2.16 clean |
Lovastatin CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3… | 68 | -5.61 | 3.03 | 98% | 66% | -5.02 | 75% | 1% | 5% | 12% ⚠ | 16% | 28.42 | 87.29 | 2.55 | Ro5 0v Veber Ghose QED 0.672 SA 4.69 clean |
Fluoxetine CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 66 | -5.45 | 1.80 | 98% | 99% | -4.61 | 45% | 64% | 45% | 11% ⚠ | 3% | 58.10 | 92.71 | 2.48 | Ro5 0v Veber Ghose QED 0.852 SA 2.45 clean |
Warfarin CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=… | 66 | -4.23 | 2.01 | 50% | 36% | -4.82 | 19% | 6% | 80% | 4% ⚠ | 89% | 3.19 | 95.85 | 3.55 | Ro5 0v Veber Ghose QED 0.748 SA 2.63 Brenk:cumarine |
Metformin CN(C)C(=N)N=C(N)N | 63 | -0.47 ⚠ | -0.42 ⚠ | 65% ⚠ | 2% ⚠ | -6.15 ⚠ | 0% | 1% | 1% | 53% ⚠ | 2% | 4.33 ⚠ | 49.52 ⚠ | 2.27 ⚠ | Ro5 0v Veber Ghose QED 0.282 SA 3.21 Brenk:imine_1 Brenk:imine_2 |
Terfenadine CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3cc… | 59 | -6.43 | 3.63 | 13% | 98% | -5.45 | 3% | 86% | 3% | 2% ⚠ | 2% | 53.73 | 95.35 | 2.32 | Ro5 1v Veber Ghose QED 0.397 SA 2.86 clean |
Sildenafil CCCc1nn(C)c2c(=O)n(CC)c(-c3cc(S(=O)(… | 57 | -4.19 ⚠ | 1.94 | 93% ⚠ | 89% | -4.89 | 51% | 2% | 16% ⚠ | 31% ⚠ | 97% | 21.92 | 73.21 | 2.49 ⚠ | Ro5 1v Veber Ghose QED 0.465 SA 2.75 clean |
Curcumin COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)… | 53 | -4.61 | 2.08 | 69% | 65% | -4.85 | 53% | 4% | 66% | 16% | 86% | 27.07 | 97.47 | 2.37 | Ro5 0v Veber Ghose QED 0.548 SA 2.43 Brenk:beta-keto/anhydride Brenk:Michael_acceptor_1 |
Toluidine_blue CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c… | 52 | -4.01 ⚠ | 1.51 | 100% ⚠ | 71% | -4.47 ⚠ | 21% ⚠ | 18% ⚠ | 4% ⚠ | 56% ⚠ | 81% | 33.76 | 84.69 | 2.51 ⚠ | Ro5 0v Veber Ghose QED 0.505 SA 2.74 Brenk:Polycyclic_aromatic_hydrocarbon_2 Brenk:quaternary_nitrogen_1 |
Verapamil COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(O… | 50 | -6.52 ⚠ | 2.37 | 68% | 96% | -4.78 | 89% | 25% | 21% | 25% ⚠ | 68% | 25.72 | 87.12 | 3.34 | Ro5 1v Veber Ghose QED 0.42 SA 2.94 clean |
Nitrofuran_ex O=[N+]([O-])c1ccc(/C=N/N2CCOCC2)o1 | 50 | -2.58 | 0.19 | 99% ⚠ | 2% | -4.56 | 2% | 1% | 2% | 99% | 96% | 9.70 | 42.63 ⚠ | 2.39 | Ro5 0v Veber Ghose QED 0.433 SA 2.74 Brenk:imine_1 Brenk:nitro_group Brenk:Oxygen-nitrogen_single_bond |
Cisapride COc1cc(C(=O)NC2CCN(CCCOc3ccc(F)cc3)C… | 50 | -4.18 ⚠ | 2.31 | 99% | 94% | -4.87 | 42% | 47% | 21% | 20% ⚠ | 77% | 15.69 | 85.41 | 2.91 | Ro5 0v Veber Ghose QED 0.469 SA 2.98 Brenk:Aliphatic_long_chain Brenk:aniline |
Astemizole COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc… | 50 | -6.61 ⚠ | 3.57 | 45% | 99% | -5.13 | 32% | 94% | 35% | 49% | 17% | 35.80 | 95.12 | 2.79 | Ro5 1v Veber Ghose QED 0.386 SA 2.19 clean |
Imatinib Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)… | 50 | -5.83 ⚠ | 2.63 | 31% | 95% | -5.38 | 82% | 22% | 54% | 4% ⚠ | 98% | 19.55 | 93.08 | 2.76 ⚠ | Ro5 0v Veber Ghose QED 0.389 SA 2.33 clean |
Atorvastatin CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)… | 47 | -6.27 ⚠ | 2.71 | 24% | 89% | -5.47 | 23% | 4% | 64% | 3% | 87% | 14.29 | 99.87 | 2.55 ⚠ | Ro5 2v Veber Ghose QED 0.163 SA 3.31 clean |
Rhodanine_frag O=C1CSC(=S)N1 | 36 | -1.58 | 0.18 ⚠ | 100% ⚠ | 12% ⚠ | -4.58 ⚠ | 1% ⚠ | 0% ⚠ | 5% ⚠ | 39% | 61% ⚠ | 9.45 ⚠ | 46.13 ⚠ | 2.88 | Ro5 0v Veber Ghose QED 0.476 SA 3.46 PAINS:rhod_sat_A(33) Brenk:Thiocarbonyl_group |
Caffeic_acid O=C(O)/C=C/c1ccc(O)c(O)c1 | 35 | -1.78 | 0.60 | 59% | 1% ⚠ | -5.34 | 3% | 1% | 6% | 17% | 22% | 9.89 | 51.24 | 1.95 | Ro5 0v Veber Ghose QED 0.472 SA 2.04 PAINS:catechol_A(92) Brenk:catechol Brenk:Michael_acceptor_1 |
Loratadine CCOC(=O)N1CCC(=C2c3ccccc3CCc3cc(Cl)c… | 28 | -6.49 | 3.66 | 93% | 98% | -4.91 | 38% | 25% | 76% | 12% ⚠ | 34% | 19.73 | 95.80 | 3.40 | Ro5 1v Veber Ghose QED 0.653 SA 2.36 PAINS:styrene_A(13) |
Quercetin O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc… | 26 | -3.30 | 2.17 | 29% | 13% | -5.98 | 62% | 12% | 9% | 57% | 96% | 10.74 | 92.49 ⚠ | 2.58 | Ro5 0v Veber Ghose QED 0.434 SA 2.54 PAINS:catechol_A(92) Brenk:catechol NIH:gte_5_phenolic_OH |
Ketoconazole CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(… | 22 | -6.05 | 3.38 | 40% | 99% | -4.89 | 98% | 24% | 87% | 25% ⚠ | 99% | 10.07 | 95.72 | 3.16 | Ro5 1v Veber Ghose QED 0.455 SA 3.44 PAINS:anil_di_alk_C(246) |
Each prediction carries a confidence dot (High Medium Low, from ensemble spread + applicability domain). A ⚠ marks an out-of-domain prediction (nearest training neighbour below the Tanimoto threshold — extrapolation, treat with caution). Classification cells show predicted probability; orange = ≥50%. For safety endpoints (hERG, CYP, Ames, DILI, LD50) higher = worse and is penalized in the score. PAINS / Brenk / NIH structural alerts are listed with the matched catalog name; hover an alert chip for the matched substructure SMILES.