Chemoinformaics analysis of Isopentyl Acetate
Molecular Weight | 130.187 | nRot | 3 |
Heavy Atom Molecular Weight | 116.075 | nRig | 1 |
Exact Molecular Weight | 130.099 | nRing | 0 |
Solubility: LogS | -1.651 | nHRing | 0 |
Solubility: LogP | 2.155 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
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 | 7 | 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 | 22.6291 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.542 |
Synth | 1.851 |
Natural Product Likeliness | 0.69 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.151 |
MDCK | 0.0000323 |
BBB | 0.989 |
PPB | 0.431206 |
VDSS | 1.003 |
FU | 0.662049 |
CYP1A2-inh | 0.912 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0.205 |
CYP2c19-sub | 0.75 |
CYP2c9-inh | 0.185 |
CYP2c9-sub | 0.446 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.261 |
CL | 7.369 |
T12 | 0.739 |
hERG | 0.014 |
Ames | 0.012 |
ROA | 0.023 |
SkinSen | 0.482 |
Carcinogencity | 0.31 |
EI | 0.992 |
Respiratory | 0.073 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.950564 |