Chemoinformaics analysis of Butyl benzoate
Molecular Weight | 178.231 | nRot | 4 |
Heavy Atom Molecular Weight | 164.119 | nRig | 1 |
Exact Molecular Weight | 178.099 | nRing | 1 |
Solubility: LogS | -3.747 | nHRing | 0 |
Solubility: LogP | 3.986 | 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 | 0.371 |
Synth | 2.897 |
Natural Product Likeliness | 0.724 |
NR-PPAR-gamma | 0.987 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.228 |
Pgp-sub | 0.153 |
HIA | 0.115 |
CACO-2 | -5.26 |
MDCK | 0.000052 |
BBB | 0.251 |
PPB | 0.937993 |
VDSS | 0.504 |
FU | 0.0344844 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.354 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.159 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.015 |
CL | 10.068 |
T12 | 0.795 |
hERG | 0.031 |
Ames | 0.005 |
ROA | 0.001 |
SkinSen | 0.862 |
Carcinogencity | 0.05 |
EI | 0.855 |
Respiratory | 0.102 |
NR-Aromatase | 0.189 |
Antiviral | No |
Prediction | 0.711189 |