Chemoinformaics analysis of [(Z)-HEX-3-ENYL] OCTANOATE
Molecular Weight | 226.36 | nRot | 10 |
Heavy Atom Molecular Weight | 200.152 | nRig | 12 |
Exact Molecular Weight | 226.193 | nRing | 0 |
Solubility: LogS | -4.849 | nHRing | 0 |
Solubility: LogP | 4.664 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 42.3206 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.543 |
Synth | 4.359 |
Natural Product Likeliness | 2.258 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.129 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.439 |
MDCK | 0.00000821 |
BBB | 0.12 |
PPB | 0.911835 |
VDSS | 2.323 |
FU | 0.0892483 |
CYP1A2-inh | 0.911 |
CYP1A2-sub | 0.697 |
CYP2c19-inh | 0.859 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.725 |
CYP2c9-sub | 0.407 |
CYP2d6-inh | 0.805 |
CYP2d6-sub | 0.277 |
CYP3a4-inh | 0.867 |
CYP3a4-sub | 0.495 |
CL | 12.848 |
T12 | 0.198 |
hERG | 0.014 |
Ames | 0.004 |
ROA | 0.052 |
SkinSen | 0.919 |
Carcinogencity | 0.824 |
EI | 0.838 |
Respiratory | 0.899 |
NR-Aromatase | 0.461 |
Antiviral | Yes |
Prediction | 0.784263 |