Chemoinformaics analysis of Heptyl acetate
Molecular Weight | 158.241 | nRot | 6 |
Heavy Atom Molecular Weight | 140.097 | nRig | 6 |
Exact Molecular Weight | 158.131 | nRing | 0 |
Solubility: LogS | -2.623 | nHRing | 0 |
Solubility: LogP | 2.836 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 28.6363 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.746 |
Synth | 1.6 |
Natural Product Likeliness | 0.586 |
NR-PPAR-gamma | 0.053 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.385 |
HIA | 0.004 |
CACO-2 | -4.35 |
MDCK | 0.0000238 |
BBB | 0.446 |
PPB | 0.918681 |
VDSS | 2.472 |
FU | 0.0629891 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.86 |
CYP2c19-sub | 0.763 |
CYP2c9-inh | 0.513 |
CYP2c9-sub | 0.919 |
CYP2d6-inh | 0.749 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.159 |
CYP3a4-sub | 0.355 |
CL | 13.131 |
T12 | 0.84 |
hERG | 0.044 |
Ames | 0.051 |
ROA | 0.093 |
SkinSen | 0.797 |
Carcinogencity | 0.234 |
EI | 0.986 |
Respiratory | 0.464 |
NR-Aromatase | 0.062 |
Antiviral | No |
Prediction | 0.94598 |