Chemoinformaics analysis of 2-Hexenyl isovalerate (2Z)-
Molecular Weight | 184.279 | nRot | 6 |
Heavy Atom Molecular Weight | 164.119 | nRig | 2 |
Exact Molecular Weight | 184.146 | nRing | 0 |
Solubility: LogS | -3.489 | nHRing | 0 |
Solubility: LogP | 3.104 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | 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 | 20 | 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 | 33.3099 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.468 |
Synth | 2.409 |
Natural Product Likeliness | 1.102 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.485 |
MDCK | 0.0000462 |
BBB | 0.992 |
PPB | 0.762522 |
VDSS | 0.697 |
FU | 0.234454 |
CYP1A2-inh | 0.927 |
CYP1A2-sub | 0.34 |
CYP2c19-inh | 0.655 |
CYP2c19-sub | 0.732 |
CYP2c9-inh | 0.491 |
CYP2c9-sub | 0.913 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.456 |
CYP3a4-inh | 0.082 |
CYP3a4-sub | 0.278 |
CL | 10.308 |
T12 | 0.929 |
hERG | 0.054 |
Ames | 0.124 |
ROA | 0.148 |
SkinSen | 0.878 |
Carcinogencity | 0.736 |
EI | 0.905 |
Respiratory | 0.152 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.734341 |