Chemoinformaics analysis of 2-Methyl-2-vinyloxirane
Molecular Weight | 84.118 | nRot | 1 |
Heavy Atom Molecular Weight | 76.054 | nRig | 4 |
Exact Molecular Weight | 84.0575 | nRing | 1 |
Solubility: LogS | -0.555 | nHRing | 1 |
Solubility: LogP | 1.037 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 5 | 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 | 14.4863 |
nHD | 0 | BPOL | 9.76166 |
QED | 0.34 |
Synth | 4.002 |
Natural Product Likeliness | 2.635 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.284 |
MDCK | 0.0000356 |
BBB | 0.971 |
PPB | 0.496412 |
VDSS | 1.162 |
FU | 0.545844 |
CYP1A2-inh | 0.14 |
CYP1A2-sub | 0.884 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.2 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.326 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.442 |
CL | 5.348 |
T12 | 0.731 |
hERG | 0.011 |
Ames | 0.096 |
ROA | 0.104 |
SkinSen | 0.393 |
Carcinogencity | 0.255 |
EI | 0.991 |
Respiratory | 0.134 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.950861 |