Chemoinformaics analysis of 1-Phenyl-1,2-butanediol
Molecular Weight | 166.22 | nRot | 3 |
Heavy Atom Molecular Weight | 152.108 | nRig | 6 |
Exact Molecular Weight | 166.099 | nRing | 1 |
Solubility: LogS | -1.038 | nHRing | 0 |
Solubility: LogP | 1.31 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 27.6391 |
nHD | 2 | BPOL | 14.0449 |
QED | 0.714 |
Synth | 2.586 |
Natural Product Likeliness | 0.793 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.023 |
CACO-2 | -4.536 |
MDCK | 0.0000221 |
BBB | 0.493 |
PPB | 0.536049 |
VDSS | 1.668 |
FU | 0.448795 |
CYP1A2-inh | 0.101 |
CYP1A2-sub | 0.616 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.327 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.376 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.405 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.404 |
CL | 8.293 |
T12 | 0.578 |
hERG | 0.032 |
Ames | 0.022 |
ROA | 0.05 |
SkinSen | 0.104 |
Carcinogencity | 0.039 |
EI | 0.685 |
Respiratory | 0.058 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.891697 |