Chemoinformaics analysis of 3-METHYLBUTYL BENZOATE
Molecular Weight | 192.258 | nRot | 4 |
Heavy Atom Molecular Weight | 176.13 | nRig | 7 |
Exact Molecular Weight | 192.115 | nRing | 1 |
Solubility: LogS | -2.842 | nHRing | 0 |
Solubility: LogP | 3.018 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 32.3127 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.681 |
Synth | 2.129 |
Natural Product Likeliness | 0.586 |
NR-PPAR-gamma | 0.274 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.015 |
HIA | 0.004 |
CACO-2 | -4.437 |
MDCK | 0.0000195 |
BBB | 0.878 |
PPB | 0.882142 |
VDSS | 1.207 |
FU | 0.0967917 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.739 |
CYP2c19-inh | 0.439 |
CYP2c19-sub | 0.474 |
CYP2c9-inh | 0.397 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.339 |
CYP2d6-sub | 0.535 |
CYP3a4-inh | 0.162 |
CYP3a4-sub | 0.291 |
CL | 3.374 |
T12 | 0.608 |
hERG | 0.011 |
Ames | 0.188 |
ROA | 0.054 |
SkinSen | 0.321 |
Carcinogencity | 0.414 |
EI | 0.991 |
Respiratory | 0.96 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.667128 |