Model: tmohoric-ewc/safer-skin
Author: tmohoric-ewc
Pipeline: tabular-regression
Library: sklearn
Tags: sklearn, skops, tabular-regression, license:mit, region:us
Card metadata: license: mit
library_name: sklearn
tags: sklearn, skops, tabular-regression
model_format: pickle
model_file: MLR-model.pkl
widget: structuredData: CAS: 696-71-9, 94-02-0, 15128-82-2
CID: 12766, 7170, 27057
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, 1, 1
Cor1-C420 Dimer (%): 2, 5, 4
Cor1-C420 Kmax (1/mM/min): 6.979399898264935e-06, 6.979399898264935e-06, 6.979399898264935e-06
DPRA Cysteine depletion (%): 11.2
DPRA Lysine depletion (%): 0.9
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
KeratinoSens EC3 (uM): 4000, 689, 4000
KeratinoSens IC50 (uM): 4000, 4000, 4000
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, 100, 100
LLNA Log EC3 (%): 2, 2, 2
MW: 128.21, 192.21, 140.1
OPERA Boiling point (°C): 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 (°C): 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, 5.31
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): 571.0951916
hCLAT Call: 0
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Created: 2024-02-15 23:19:43