Chemoinformaics analysis of 9-Methyloctadec-9-ene
Molecular Weight | 266.513 | nRot | 14 |
Heavy Atom Molecular Weight | 228.209 | nRig | 7 |
Exact Molecular Weight | 266.297 | nRing | 0 |
Solubility: LogS | -2.878 | nHRing | 0 |
Solubility: LogP | 2.734 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 57.0681 |
nHD | 0 | BPOL | 38.1219 |
QED | 0.66 |
Synth | 1.563 |
Natural Product Likeliness | -0.06 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.311 |
MDCK | 0.0000372 |
BBB | 0.627 |
PPB | 0.865134 |
VDSS | 0.887 |
FU | 0.129474 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.27 |
CYP2c19-inh | 0.953 |
CYP2c19-sub | 0.156 |
CYP2c9-inh | 0.508 |
CYP2c9-sub | 0.18 |
CYP2d6-inh | 0.178 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.371 |
CL | 13.082 |
T12 | 0.839 |
hERG | 0.099 |
Ames | 0.034 |
ROA | 0.017 |
SkinSen | 0.908 |
Carcinogencity | 0.393 |
EI | 0.968 |
Respiratory | 0.045 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.594647 |