Chemoinformaics analysis of isohexyl Methyl Ester
Molecular Weight | 160.213 | nRot | 4 |
Heavy Atom Molecular Weight | 144.085 | nRig | 1 |
Exact Molecular Weight | 160.11 | nRing | 0 |
Solubility: LogS | -2.196 | nHRing | 0 |
Solubility: LogP | 2.656 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 26.4347 |
nHD | 0 | BPOL | 20.3913 |
QED | 0.467 |
Synth | 2.071 |
Natural Product Likeliness | 0.571 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.002 |
CACO-2 | -4.273 |
MDCK | 0.000071 |
BBB | 0.992 |
PPB | 0.406423 |
VDSS | 1.049 |
FU | 0.621666 |
CYP1A2-inh | 0.851 |
CYP1A2-sub | 0.181 |
CYP2c19-inh | 0.341 |
CYP2c19-sub | 0.886 |
CYP2c9-inh | 0.312 |
CYP2c9-sub | 0.236 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.285 |
CL | 11.351 |
T12 | 0.687 |
hERG | 0.011 |
Ames | 0.008 |
ROA | 0.024 |
SkinSen | 0.861 |
Carcinogencity | 0.038 |
EI | 0.981 |
Respiratory | 0.381 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.924253 |