Chemoinformaics analysis of 5-HYDROXY-2-METHOXYBENZOIC-ACID
Molecular Weight | 177.203 | nRot | 2 |
Heavy Atom Molecular Weight | 166.115 | nRig | 10 |
Exact Molecular Weight | 177.079 | nRing | 2 |
Solubility: LogS | -1.405 | nHRing | 1 |
Solubility: LogP | 0.982 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 26.7387 |
nHD | 3 | BPOL | 11.6053 |
QED | 0.649 |
Synth | 2.124 |
Natural Product Likeliness | 0.803 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.007 |
HIA | 0.085 |
CACO-2 | -4.534 |
MDCK | 0.0000066 |
BBB | 0.166 |
PPB | 0.295482 |
VDSS | 1.012 |
FU | 0.537046 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.51 |
CYP2c19-inh | 0.283 |
CYP2c19-sub | 0.084 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.508 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.142 |
CL | 11.039 |
T12 | 0.912 |
hERG | 0.044 |
Ames | 0.087 |
ROA | 0.872 |
SkinSen | 0.901 |
Carcinogencity | 0.214 |
EI | 0.983 |
Respiratory | 0.207 |
NR-Aromatase | 0.886 |
Antiviral | No |
Prediction | 0.75576 |