Chemoinformaics analysis of 2-(4-Methylphenyl)propan-1-ol
Molecular Weight | 150.221 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 27 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -4.425 | nHRing | 0 |
Solubility: LogP | 3.814 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 26.8371 |
nHD | 1 | BPOL | 14.0449 |
QED | 0.517 |
Synth | 6.041 |
Natural Product Likeliness | 2.911 |
NR-PPAR-gamma | 0.054 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.127 |
Pgp-sub | 0.001 |
HIA | 0.023 |
CACO-2 | -5.071 |
MDCK | 0.0000276 |
BBB | 0.153 |
PPB | 0.966957 |
VDSS | 1.267 |
FU | 0.0376982 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.451 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.165 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.576 |
CYP3a4-inh | 0.296 |
CYP3a4-sub | 0.398 |
CL | 15.163 |
T12 | 0.036 |
hERG | 0.06 |
Ames | 0.048 |
ROA | 0.63 |
SkinSen | 0.403 |
Carcinogencity | 0.033 |
EI | 0.01 |
Respiratory | 0.873 |
NR-Aromatase | 0.769 |
Antiviral | No |
Prediction | 0.90455 |