Chemoinformaics analysis of 2-Hydroxy-6-methoxybenzoic acid
Molecular Weight | 168.148 | nRot | 2 |
Heavy Atom Molecular Weight | 160.084 | nRig | 7 |
Exact Molecular Weight | 168.042 | nRing | 1 |
Solubility: LogS | -1.789 | nHRing | 0 |
Solubility: LogP | 1.71 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 21.9023 |
nHD | 2 | BPOL | 10.6297 |
QED | 0.693 |
Synth | 1.798 |
Natural Product Likeliness | 0.619 |
NR-PPAR-gamma | 0.095 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.015 |
CACO-2 | -5.376 |
MDCK | 0.00000927 |
BBB | 0.294 |
PPB | 0.666524 |
VDSS | 0.385 |
FU | 0.337658 |
CYP1A2-inh | 0.074 |
CYP1A2-sub | 0.574 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.13 |
CYP2c9-sub | 0.206 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.153 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.077 |
CL | 6.175 |
T12 | 0.894 |
hERG | 0.075 |
Ames | 0.02 |
ROA | 0.649 |
SkinSen | 0.191 |
Carcinogencity | 0.156 |
EI | 0.979 |
Respiratory | 0.567 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.846379 |