| { | |
| "sklearn": { | |
| "columns": [ | |
| "CAS", | |
| "MW", | |
| "SMILES", | |
| "CID", | |
| "CanonicalSMILES", | |
| "IsomericSMILES", | |
| "InChI", | |
| "InChIKey", | |
| "Cor1-C420 Depletion 24 h (%)", | |
| "Cor1-C420 Dimer (%)", | |
| "Cor1-C420 Kmax (1/mM/min)", | |
| "DPRA Cysteine depletion (%)", | |
| "DPRA Lysine depletion (%)", | |
| "KeratinoSens EC1.5 (uM)", | |
| "KeratinoSens EC3 (uM)", | |
| "KeratinoSens IC50 (uM)", | |
| "KeratinoSens Imax", | |
| "LLNA EC3 (%)", | |
| "hCLAT CV75 (ug/mL)", | |
| "hCLAT Call", | |
| "hCLAT EC150 (ug/mL)", | |
| "hCLAT EC200 (ug/mL)", | |
| "hCLAT MIT (ug/mL)", | |
| "kDPRA Log rate (1/s/M)", | |
| "Cor1-C420 Adduct (M+H)", | |
| "kDPRA Call", | |
| "OPERA Boiling point (\u00b0C)", | |
| "OPERA Henry constant (atm/m3)", | |
| "OPERA Log D at pH 5.5", | |
| "OPERA Log D at pH 7.4", | |
| "OPERA Melting point (\u00b0C)", | |
| "OPERA Octanol-air partition coefficient Log Koa", | |
| "OPERA Octanol-water partition coefficient LogP", | |
| "OPERA Vapour pressure (mm Hg)", | |
| "OPERA Water solubility (mol/L)", | |
| "OPERA pKaa", | |
| "OPERA pKab", | |
| "TIMES Log Vapour pressure (Pa)", | |
| "Vapour pressure (Pa)", | |
| "cLogP", | |
| "LLNA Log EC3 (%)", | |
| "KeratinoSens Log EC1.5 (uM)", | |
| "KeratinoSens Log IC50 (uM)" | |
| ], | |
| "environment": [ | |
| "scikit-learn=1.2.2" | |
| ], | |
| "example_input": { | |
| "CAS": [ | |
| "696-71-9", | |
| "94-02-0", | |
| "15128-82-2" | |
| ], | |
| "CID": [ | |
| 12766.0, | |
| 7170.0, | |
| 27057.0 | |
| ], | |
| "CanonicalSMILES": [ | |
| { | |
| "canonical": "OC1CCCCCCC1", | |
| "original": "C1CCCC(CCC1)O" | |
| }, | |
| { | |
| "canonical": "CCOC(=O)CC(=O)c1ccccc1", | |
| "original": "CCOC(=O)CC(=O)C1=CC=CC=C1" | |
| }, | |
| { | |
| "canonical": "O=[N+]([O-])c1ncccc1O", | |
| "original": "C1=CC(=C(N=C1)[N+](=O)[O-])O" | |
| } | |
| ], | |
| "Cor1-C420 Adduct (M+H)": [ | |
| "no Adduct", | |
| "no Adduct", | |
| "no Adduct" | |
| ], | |
| "Cor1-C420 Depletion 24 h (%)": [ | |
| 1.0, | |
| 1.0, | |
| 1.0 | |
| ], | |
| "Cor1-C420 Dimer (%)": [ | |
| 2.0, | |
| 5.0, | |
| 4.0 | |
| ], | |
| "Cor1-C420 Kmax (1/mM/min)": [ | |
| 6.979399898264935e-06, | |
| 6.979399898264935e-06, | |
| 6.979399898264935e-06 | |
| ], | |
| "DPRA Cysteine depletion (%)": [ | |
| NaN, | |
| 11.2, | |
| NaN | |
| ], | |
| "DPRA Lysine depletion (%)": [ | |
| NaN, | |
| 0.9, | |
| NaN | |
| ], | |
| "InChI": [ | |
| "InChI=1S/C8H16O/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2", | |
| "InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", | |
| "InChI=1S/C5H4N2O3/c8-4-2-1-3-6-5(4)7(9)10/h1-3,8H" | |
| ], | |
| "InChIKey": [ | |
| "FHADSMKORVFYOS-UHFFFAOYSA-N", | |
| "GKKZMYDNDDMXSE-UHFFFAOYSA-N", | |
| "QBPDSKPWYWIHGA-UHFFFAOYSA-N" | |
| ], | |
| "IsomericSMILES": [ | |
| { | |
| "canonical": "OC1CCCCCCC1", | |
| "original": "C1CCCC(CCC1)O" | |
| }, | |
| { | |
| "canonical": "CCOC(=O)CC(=O)c1ccccc1", | |
| "original": "CCOC(=O)CC(=O)C1=CC=CC=C1" | |
| }, | |
| { | |
| "canonical": "O=[N+]([O-])c1ncccc1O", | |
| "original": "C1=CC(=C(N=C1)[N+](=O)[O-])O" | |
| } | |
| ], | |
| "KeratinoSens EC1.5 (uM)": [ | |
| 249.6822169, | |
| 62.9764329, | |
| 4000.0 | |
| ], | |
| "KeratinoSens EC3 (uM)": [ | |
| 4000.0, | |
| 689.0, | |
| 4000.0 | |
| ], | |
| "KeratinoSens IC50 (uM)": [ | |
| 4000.0, | |
| 4000.0, | |
| 4000.0 | |
| ], | |
| "KeratinoSens Imax": [ | |
| 2.830997136, | |
| 3.299878249, | |
| 1.036847118 | |
| ], | |
| "KeratinoSens Log EC1.5 (uM)": [ | |
| 2.3973876117256947, | |
| 1.7991780577657597, | |
| 3.6020599913279625 | |
| ], | |
| "KeratinoSens Log IC50 (uM)": [ | |
| 3.6020599913279625, | |
| 3.6020599913279625, | |
| 3.6020599913279625 | |
| ], | |
| "LLNA EC3 (%)": [ | |
| 100.0, | |
| 100.0, | |
| 100.0 | |
| ], | |
| "LLNA Log EC3 (%)": [ | |
| 2.0, | |
| 2.0, | |
| 2.0 | |
| ], | |
| "MW": [ | |
| 128.21, | |
| 192.21, | |
| 140.1 | |
| ], | |
| "OPERA Boiling point (\u00b0C)": [ | |
| 186.863, | |
| 276.068, | |
| 323.069 | |
| ], | |
| "OPERA Henry constant (atm/m3)": [ | |
| 7.84426e-06, | |
| 5.86618e-07, | |
| 9.47507e-08 | |
| ], | |
| "OPERA Log D at pH 5.5": [ | |
| 2.36, | |
| 1.87, | |
| -0.01 | |
| ], | |
| "OPERA Log D at pH 7.4": [ | |
| 2.36, | |
| 1.87, | |
| -1.69 | |
| ], | |
| "OPERA Melting point (\u00b0C)": [ | |
| 25.1423, | |
| 49.3271, | |
| 128.292 | |
| ], | |
| "OPERA Octanol-air partition coefficient Log Koa": [ | |
| 6.08747, | |
| 6.56126, | |
| 6.36287 | |
| ], | |
| "OPERA Octanol-water partition coefficient LogP": [ | |
| 2.3597, | |
| 1.86704, | |
| 0.398541 | |
| ], | |
| "OPERA Vapour pressure (mm Hg)": [ | |
| 0.0839894, | |
| 0.000406705, | |
| 0.00472604 | |
| ], | |
| "OPERA Water solubility (mol/L)": [ | |
| 0.0510404, | |
| 0.01476, | |
| 0.0416421 | |
| ], | |
| "OPERA pKaa": [ | |
| 10.68, | |
| NaN, | |
| 5.31 | |
| ], | |
| "OPERA pKab": [ | |
| NaN, | |
| NaN, | |
| NaN | |
| ], | |
| "SMILES": [ | |
| { | |
| "canonical": "OC1CCCCCCC1", | |
| "original": "OC1CCCCCCC1" | |
| }, | |
| { | |
| "canonical": "CCOC(=O)CC(=O)c1ccccc1", | |
| "original": "CCOC(=O)CC(=O)c1ccccc1" | |
| }, | |
| { | |
| "canonical": "O=[N+]([O-])c1ncccc1O", | |
| "original": "OC1=CC=CN=C1[N+]([O-])=O" | |
| } | |
| ], | |
| "TIMES Log Vapour pressure (Pa)": [ | |
| 0.8564932564458658, | |
| -0.2851674875666674, | |
| -0.9385475209128068 | |
| ], | |
| "Vapour pressure (Pa)": [ | |
| 7.1861, | |
| 0.5186, | |
| 0.1152 | |
| ], | |
| "cLogP": [ | |
| 2.285000000003492, | |
| 1.206000000005588, | |
| 0.5590000000020154 | |
| ], | |
| "hCLAT CV75 (ug/mL)": [ | |
| NaN, | |
| 571.0951916, | |
| NaN | |
| ], | |
| "hCLAT Call": [ | |
| NaN, | |
| 0.0, | |
| NaN | |
| ], | |
| "hCLAT EC150 (ug/mL)": [ | |
| NaN, | |
| NaN, | |
| NaN | |
| ], | |
| "hCLAT EC200 (ug/mL)": [ | |
| NaN, | |
| NaN, | |
| NaN | |
| ], | |
| "hCLAT MIT (ug/mL)": [ | |
| NaN, | |
| NaN, | |
| NaN | |
| ], | |
| "kDPRA Call": [ | |
| null, | |
| null, | |
| null | |
| ], | |
| "kDPRA Log rate (1/s/M)": [ | |
| NaN, | |
| NaN, | |
| NaN | |
| ] | |
| }, | |
| "model": { | |
| "file": "MLR-model.pkl" | |
| }, | |
| "model_format": "pickle", | |
| "task": "tabular-regression", | |
| "use_intelex": false | |
| } | |
| } |