Chemoinformaics analysis of benzoic acid ester
Molecular Weight | 398.419 | nRot | 7 |
Heavy Atom Molecular Weight | 376.243 | nRig | 16 |
Exact Molecular Weight | 398.159 | nRing | 2 |
Solubility: LogS | -3.295 | nHRing | 0 |
Solubility: LogP | 1.261 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 56.4794 |
nHD | 2 | BPOL | 29.8566 |
QED | 0.307 |
Synth | 2.28 |
Natural Product Likeliness | -0.844 |
NR-PPAR-gamma | 0.105 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.755 |
Pgp-sub | 0.9 |
HIA | 0.008 |
CACO-2 | -5.391 |
MDCK | 0.0000267 |
BBB | 0.792 |
PPB | 0.679648 |
VDSS | 0.684 |
FU | 0.47833 |
CYP1A2-inh | 0.281 |
CYP1A2-sub | 0.168 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.609 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.223 |
CL | 7.163 |
T12 | 0.467 |
hERG | 0.334 |
Ames | 0.116 |
ROA | 0.162 |
SkinSen | 0.317 |
Carcinogencity | 0.328 |
EI | 0.009 |
Respiratory | 0.009 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.663179 |