Chemoinformaics analysis of (E)-2-Octadecene
Molecular Weight | 252.486 | nRot | 14 |
Heavy Atom Molecular Weight | 216.198 | nRig | 1 |
Exact Molecular Weight | 252.282 | nRing | 0 |
Solubility: LogS | -7.088 | nHRing | 0 |
Solubility: LogP | 8.541 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 54.0645 |
nHD | 0 | BPOL | 36.1155 |
QED | 0.23 |
Synth | 1.948 |
Natural Product Likeliness | 0.892 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.869 |
MDCK | 0.0000108 |
BBB | 0.106 |
PPB | 1.0003 |
VDSS | 5.582 |
FU | 0.0163814 |
CYP1A2-inh | 0.27 |
CYP1A2-sub | 0.185 |
CYP2c19-inh | 0.362 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.113 |
CYP2c9-sub | 0.964 |
CYP2d6-inh | 0.48 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.237 |
CYP3a4-sub | 0.044 |
CL | 3.961 |
T12 | 0.063 |
hERG | 0.131 |
Ames | 0.003 |
ROA | 0.014 |
SkinSen | 0.96 |
Carcinogencity | 0.025 |
EI | 0.938 |
Respiratory | 0.273 |
NR-Aromatase | 0.083 |
Antiviral | Yes |
Prediction | 0.649809 |