Chemoinformaics analysis of 1-OCTADECENE
Molecular Weight | 252.486 | nRot | 15 |
Heavy Atom Molecular Weight | 216.198 | nRig | 1 |
Exact Molecular Weight | 252.282 | nRing | 0 |
Solubility: LogS | -7.126 | nHRing | 0 |
Solubility: LogP | 8.871 | 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 | 0.216 |
Synth | 1.796 |
Natural Product Likeliness | 0.565 |
NR-PPAR-gamma | 0.135 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.833 |
MDCK | 0.00000987 |
BBB | 0.135 |
PPB | 1.00293 |
VDSS | 3.168 |
FU | 0.011032 |
CYP1A2-inh | 0.243 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.369 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.106 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.343 |
CYP2d6-sub | 0.203 |
CYP3a4-inh | 0.408 |
CYP3a4-sub | 0.053 |
CL | 4.337 |
T12 | 0.056 |
hERG | 0.164 |
Ames | 0.011 |
ROA | 0.026 |
SkinSen | 0.968 |
Carcinogencity | 0.051 |
EI | 0.952 |
Respiratory | 0.29 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.649809 |