Chemoinformaics analysis of EPOXY-BETA-IONONE
Molecular Weight | 206.285 | nRot | 3 |
Heavy Atom Molecular Weight | 188.141 | nRig | 9 |
Exact Molecular Weight | 206.131 | nRing | 1 |
Solubility: LogS | -3.994 | nHRing | 0 |
Solubility: LogP | 3.385 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 35.3163 |
nHD | 0 | BPOL | 19.7937 |
QED | 0.404 |
Synth | 3.119 |
Natural Product Likeliness | 1.912 |
NR-PPAR-gamma | 0.863 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.003 |
HIA | 0.01 |
CACO-2 | -4.59 |
MDCK | 0.0000305 |
BBB | 0.397 |
PPB | 0.91216 |
VDSS | 2.588 |
FU | 0.0544029 |
CYP1A2-inh | 0.499 |
CYP1A2-sub | 0.838 |
CYP2c19-inh | 0.418 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.139 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.07 |
CYP2d6-sub | 0.797 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.4 |
CL | 1.291 |
T12 | 0.679 |
hERG | 0.013 |
Ames | 0.358 |
ROA | 0.807 |
SkinSen | 0.919 |
Carcinogencity | 0.888 |
EI | 0.935 |
Respiratory | 0.979 |
NR-Aromatase | 0.577 |
Antiviral | Yes |
Prediction | 0.619915 |