Chemoinformaics analysis of 4-HYDROXYBENZOIC ACID METHYL ESTER
Molecular Weight | 152.149 | nRot | 1 |
Heavy Atom Molecular Weight | 144.085 | nRig | 7 |
Exact Molecular Weight | 152.047 | nRing | 1 |
Solubility: LogS | -1.861 | nHRing | 0 |
Solubility: LogP | 1.84 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | 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 | 3 | APOL | 21.1003 |
nHD | 1 | BPOL | 10.6297 |
QED | 0.614 |
Synth | 1.387 |
Natural Product Likeliness | 0.233 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.418 |
MDCK | 0.0000204 |
BBB | 0.569 |
PPB | 0.822342 |
VDSS | 0.731 |
FU | 0.157989 |
CYP1A2-inh | 0.938 |
CYP1A2-sub | 0.771 |
CYP2c19-inh | 0.616 |
CYP2c19-sub | 0.135 |
CYP2c9-inh | 0.173 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0.122 |
CYP2d6-sub | 0.691 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.236 |
CL | 13.9 |
T12 | 0.905 |
hERG | 0.056 |
Ames | 0.018 |
ROA | 0.095 |
SkinSen | 0.307 |
Carcinogencity | 0.162 |
EI | 0.989 |
Respiratory | 0.091 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.852355 |