Chemoinformaics analysis of 2-(3-Methylphenyl)propan-2-ol
Molecular Weight | 150.221 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 11 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -6.093 | nHRing | 0 |
Solubility: LogP | 5.564 | 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 | 0.576 |
Synth | 3.702 |
Natural Product Likeliness | 2.399 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.533 |
MDCK | 0.00000973 |
BBB | 0.731 |
PPB | 0.980058 |
VDSS | 2.313 |
FU | 0.0218297 |
CYP1A2-inh | 0.195 |
CYP1A2-sub | 0.778 |
CYP2c19-inh | 0.256 |
CYP2c19-sub | 0.952 |
CYP2c9-inh | 0.288 |
CYP2c9-sub | 0.587 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.386 |
CYP3a4-inh | 0.388 |
CYP3a4-sub | 0.556 |
CL | 13.119 |
T12 | 0.086 |
hERG | 0.033 |
Ames | 0.019 |
ROA | 0.029 |
SkinSen | 0.483 |
Carcinogencity | 0.039 |
EI | 0.948 |
Respiratory | 0.293 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.883459 |