Chemoinformaics analysis of 2-OCTYLOXIRANE
Molecular Weight | 156.269 | nRot | 7 |
Heavy Atom Molecular Weight | 136.109 | nRig | 0 |
Exact Molecular Weight | 156.151 | nRing | 1 |
Solubility: LogS | -2.165 | nHRing | 1 |
Solubility: LogP | 2.661 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 30.8379 |
nHD | 0 | BPOL | 21.8001 |
QED | 0.486 |
Synth | 2.962 |
Natural Product Likeliness | 0.082 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.151 |
MDCK | 0.0000266 |
BBB | 0.996 |
PPB | 0.666266 |
VDSS | 1.477 |
FU | 0.395636 |
CYP1A2-inh | 0.917 |
CYP1A2-sub | 0.868 |
CYP2c19-inh | 0.558 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.569 |
CYP2c9-sub | 0.748 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.439 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.459 |
CL | 6.274 |
T12 | 0.657 |
hERG | 0.011 |
Ames | 0.834 |
ROA | 0.831 |
SkinSen | 0.416 |
Carcinogencity | 0.895 |
EI | 0.994 |
Respiratory | 0.831 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.784405 |