Chemoinformaics analysis of ISOBUTYL BENZOATE
Molecular Weight | 178.231 | nRot | 3 |
Heavy Atom Molecular Weight | 164.119 | nRig | 7 |
Exact Molecular Weight | 178.099 | nRing | 1 |
Solubility: LogS | -3.617 | nHRing | 0 |
Solubility: LogP | 3.426 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 29.3091 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.665 |
Synth | 1.429 |
Natural Product Likeliness | -0.379 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.244 |
MDCK | 0.0000354 |
BBB | 0.189 |
PPB | 0.945105 |
VDSS | 1.722 |
FU | 0.0527931 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.371 |
CYP2c19-inh | 0.792 |
CYP2c19-sub | 0.204 |
CYP2c9-inh | 0.638 |
CYP2c9-sub | 0.476 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.211 |
CL | 11.226 |
T12 | 0.845 |
hERG | 0.038 |
Ames | 0.007 |
ROA | 0.019 |
SkinSen | 0.579 |
Carcinogencity | 0.119 |
EI | 0.99 |
Respiratory | 0.169 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.712331 |