Chemoinformaics analysis of 1-OCTENYL ACETATE
Molecular Weight | 170.252 | nRot | 6 |
Heavy Atom Molecular Weight | 152.108 | nRig | 2 |
Exact Molecular Weight | 170.131 | nRing | 0 |
Solubility: LogS | -2.641 | nHRing | 0 |
Solubility: LogP | 3.383 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | 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 | 10 | 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 | 30.3063 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.348 |
Synth | 2.45 |
Natural Product Likeliness | 2.16 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.011 |
HIA | 0.005 |
CACO-2 | -4.568 |
MDCK | 0.0000291 |
BBB | 0.998 |
PPB | 0.75549 |
VDSS | 0.935 |
FU | 0.355269 |
CYP1A2-inh | 0.949 |
CYP1A2-sub | 0.29 |
CYP2c19-inh | 0.548 |
CYP2c19-sub | 0.633 |
CYP2c9-inh | 0.282 |
CYP2c9-sub | 0.49 |
CYP2d6-inh | 0.108 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.268 |
CYP3a4-sub | 0.234 |
CL | 4.88 |
T12 | 0.738 |
hERG | 0.014 |
Ames | 0.002 |
ROA | 0.015 |
SkinSen | 0.961 |
Carcinogencity | 0.891 |
EI | 0.979 |
Respiratory | 0.434 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.953874 |