Chemoinformaics analysis of Aethiopinone
Molecular Weight | 296.41 | nRot | 5 |
Heavy Atom Molecular Weight | 272.218 | nRig | 14 |
Exact Molecular Weight | 296.178 | nRing | 2 |
Solubility: LogS | -4.542 | nHRing | 0 |
Solubility: LogP | 5.585 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 51.007 |
nHD | 0 | BPOL | 25.813 |
QED | 0.666 |
Synth | 3.427 |
Natural Product Likeliness | 0.949 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.159 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.874 |
MDCK | 0.0000136 |
BBB | 0.034 |
PPB | 0.973792 |
VDSS | 1.941 |
FU | 0.0267061 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.783 |
CYP2c19-inh | 0.399 |
CYP2c19-sub | 0.17 |
CYP2c9-inh | 0.381 |
CYP2c9-sub | 0.767 |
CYP2d6-inh | 0.728 |
CYP2d6-sub | 0.744 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.163 |
CL | 6.276 |
T12 | 0.538 |
hERG | 0.016 |
Ames | 0.458 |
ROA | 0.276 |
SkinSen | 0.954 |
Carcinogencity | 0.722 |
EI | 0.933 |
Respiratory | 0.823 |
NR-Aromatase | 0.125 |
Antiviral | No |
Prediction | 0.744349 |