Chemoinformaics analysis of 2-Heptyl butyrate
Molecular Weight | 186.295 | nRot | 7 |
Heavy Atom Molecular Weight | 164.119 | nRig | 1 |
Exact Molecular Weight | 186.162 | nRing | 0 |
Solubility: LogS | -4.032 | nHRing | 0 |
Solubility: LogP | 4.015 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 34.6434 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.45 |
Synth | 2.423 |
Natural Product Likeliness | 0.702 |
NR-PPAR-gamma | 0.445 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.806 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.365 |
MDCK | 0.0000257 |
BBB | 0.896 |
PPB | 0.941233 |
VDSS | 0.549 |
FU | 0.055748 |
CYP1A2-inh | 0.904 |
CYP1A2-sub | 0.517 |
CYP2c19-inh | 0.298 |
CYP2c19-sub | 0.595 |
CYP2c9-inh | 0.348 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.176 |
CYP3a4-sub | 0.195 |
CL | 9.389 |
T12 | 0.71 |
hERG | 0.016 |
Ames | 0.005 |
ROA | 0.024 |
SkinSen | 0.913 |
Carcinogencity | 0.285 |
EI | 0.967 |
Respiratory | 0.092 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.680946 |