Chemoinformaics analysis of 1-Octene
Molecular Weight | 112.216 | nRot | 5 |
Heavy Atom Molecular Weight | 96.088 | nRig | 17 |
Exact Molecular Weight | 112.125 | nRing | 0 |
Solubility: LogS | -1.799 | nHRing | 0 |
Solubility: LogP | 2.253 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 24.0287 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.915 |
Synth | 2.775 |
Natural Product Likeliness | 1.18 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.028 |
HIA | 0.006 |
CACO-2 | -4.547 |
MDCK | 0.0000161 |
BBB | 0.982 |
PPB | 0.815502 |
VDSS | 2.049 |
FU | 0.146737 |
CYP1A2-inh | 0.135 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.259 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.766 |
CYP2d6-inh | 0.735 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.904 |
CL | 16.388 |
T12 | 0.893 |
hERG | 0.522 |
Ames | 0.197 |
ROA | 0.653 |
SkinSen | 0.906 |
Carcinogencity | 0.141 |
EI | 0.012 |
Respiratory | 0.698 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.954189 |