Chemoinformaics analysis of Octadec-9Z-enol
Molecular Weight | 268.485 | nRot | 15 |
Heavy Atom Molecular Weight | 232.197 | nRig | 1 |
Exact Molecular Weight | 268.277 | nRing | 0 |
Solubility: LogS | -3.701 | nHRing | 0 |
Solubility: LogP | 6.269 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 54.8665 |
nHD | 1 | BPOL | 36.1155 |
QED | 0.284 |
Synth | 2.067 |
Natural Product Likeliness | 0.945 |
NR-PPAR-gamma | 0.383 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.02 |
CACO-2 | -4.866 |
MDCK | 0.000024 |
BBB | 0.118 |
PPB | 0.980571 |
VDSS | 3.549 |
FU | 0.0130234 |
CYP1A2-inh | 0.304 |
CYP1A2-sub | 0.205 |
CYP2c19-inh | 0.314 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.15 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.104 |
CYP2d6-sub | 0.244 |
CYP3a4-inh | 0.287 |
CYP3a4-sub | 0.056 |
CL | 5.429 |
T12 | 0.696 |
hERG | 0.305 |
Ames | 0.026 |
ROA | 0.028 |
SkinSen | 0.964 |
Carcinogencity | 0.052 |
EI | 0.983 |
Respiratory | 0.5 |
NR-Aromatase | 0.204 |
Antiviral | Yes |
Prediction | 0.619854 |