Chemoinformaics analysis of OCT-2-ENE
Molecular Weight | 112.216 | nRot | 4 |
Heavy Atom Molecular Weight | 96.088 | nRig | 1 |
Exact Molecular Weight | 112.125 | nRing | 0 |
Solubility: LogS | -3.916 | nHRing | 0 |
Solubility: LogP | 4.186 | 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 | 0.387 |
Synth | 2.135 |
Natural Product Likeliness | 1.874 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.016 |
HIA | 0.004 |
CACO-2 | -4.204 |
MDCK | 0.00002 |
BBB | 0.932 |
PPB | 0.940006 |
VDSS | 3.24 |
FU | 0.0869904 |
CYP1A2-inh | 0.978 |
CYP1A2-sub | 0.536 |
CYP2c19-inh | 0.507 |
CYP2c19-sub | 0.639 |
CYP2c9-inh | 0.238 |
CYP2c9-sub | 0.889 |
CYP2d6-inh | 0.109 |
CYP2d6-sub | 0.335 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.137 |
CL | 10.398 |
T12 | 0.45 |
hERG | 0.014 |
Ames | 0.014 |
ROA | 0.028 |
SkinSen | 0.737 |
Carcinogencity | 0.118 |
EI | 0.991 |
Respiratory | 0.337 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.954189 |