Chemoinformaics analysis of BENZYL BUTANOATE
Molecular Weight | 178.231 | nRot | 4 |
Heavy Atom Molecular Weight | 164.119 | nRig | 3 |
Exact Molecular Weight | 178.099 | nRing | 1 |
Solubility: LogS | -6.798 | nHRing | 0 |
Solubility: LogP | 8.023 | 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 | 0.145 |
Synth | 2.261 |
Natural Product Likeliness | 0.176 |
NR-PPAR-gamma | 0.04 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.043 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.842 |
MDCK | 0.0000223 |
BBB | 0.054 |
PPB | 1.00349 |
VDSS | 1.228 |
FU | 0.0128528 |
CYP1A2-inh | 0.236 |
CYP1A2-sub | 0.174 |
CYP2c19-inh | 0.513 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.16 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.603 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.612 |
CYP3a4-sub | 0.076 |
CL | 6.445 |
T12 | 0.112 |
hERG | 0.137 |
Ames | 0.015 |
ROA | 0.025 |
SkinSen | 0.966 |
Carcinogencity | 0.237 |
EI | 0.985 |
Respiratory | 0.365 |
NR-Aromatase | 0.05 |
Antiviral | No |
Prediction | 0.716989 |