Chemoinformaics analysis of 3-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 | -1.201 | nHRing | 0 |
Solubility: LogP | 1.463 | 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 | 1.514 |
Natural Product Likeliness | 0.325 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -5.259 |
MDCK | 0.0000106 |
BBB | 0.343 |
PPB | 0.329271 |
VDSS | 0.314 |
FU | 0.554446 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.141 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.124 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.06 |
CL | 7.641 |
T12 | 0.927 |
hERG | 0.041 |
Ames | 0.009 |
ROA | 0.222 |
SkinSen | 0.316 |
Carcinogencity | 0.026 |
EI | 0.991 |
Respiratory | 0.198 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.877446 |