Chemoinformaics analysis of 2-HYDROXY-5-METHYLBENZOIC ACID
Molecular Weight | 152.149 | nRot | 1 |
Heavy Atom Molecular Weight | 144.085 | nRig | 11 |
Exact Molecular Weight | 152.047 | nRing | 1 |
Solubility: LogS | -4.672 | nHRing | 0 |
Solubility: LogP | 4.201 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 21.1003 |
nHD | 2 | BPOL | 8.89366 |
QED | 0.638 |
Synth | 2.161 |
Natural Product Likeliness | -0.031 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.021 |
Pgp-sub | 0.018 |
HIA | 0.003 |
CACO-2 | -4.674 |
MDCK | 0.0000193 |
BBB | 0.071 |
PPB | 0.936555 |
VDSS | 1.245 |
FU | 0.0827573 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.869 |
CYP2c19-inh | 0.802 |
CYP2c19-sub | 0.394 |
CYP2c9-inh | 0.534 |
CYP2c9-sub | 0.791 |
CYP2d6-inh | 0.305 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.143 |
CYP3a4-sub | 0.215 |
CL | 9.477 |
T12 | 0.268 |
hERG | 0.008 |
Ames | 0.291 |
ROA | 0.141 |
SkinSen | 0.512 |
Carcinogencity | 0.789 |
EI | 0.977 |
Respiratory | 0.151 |
NR-Aromatase | 0.641 |
Antiviral | No |
Prediction | 0.808153 |