Chemoinformaics analysis of 4-Hydroxybenzoic acid
Molecular Weight | 138.122 | nRot | 1 |
Heavy Atom Molecular Weight | 132.074 | nRig | 7 |
Exact Molecular Weight | 138.032 | nRing | 1 |
Solubility: LogS | -1.619 | nHRing | 0 |
Solubility: LogP | 1.51 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 18.0968 |
nHD | 2 | BPOL | 6.88724 |
QED | 0.61 |
Synth | 1.381 |
Natural Product Likeliness | 0.377 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.01 |
CACO-2 | -5.27 |
MDCK | 0.00000849 |
BBB | 0.314 |
PPB | 0.383542 |
VDSS | 0.291 |
FU | 0.495016 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.178 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.062 |
CL | 7.575 |
T12 | 0.924 |
hERG | 0.048 |
Ames | 0.009 |
ROA | 0.531 |
SkinSen | 0.247 |
Carcinogencity | 0.05 |
EI | 0.991 |
Respiratory | 0.37 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.878446 |