Chemoinformaics analysis of (E)-1-[5,8-DIHYDROXY-2-METHYL-2-(4-METHYLPENT-3-ENYL)CHROMEN-6-YL]-3-(2,6-DIHYDROXYPHENYL)PROP-2-EN-1-ONE
Molecular Weight | 422.477 | nRot | 6 |
Heavy Atom Molecular Weight | 396.269 | nRig | 3 |
Exact Molecular Weight | 422.173 | nRing | 3 |
Solubility: LogS | -5.652 | nHRing | 1 |
Solubility: LogP | 5.586 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 63.8986 |
nHD | 4 | BPOL | 28.6874 |
QED | 0.232 |
Synth | 2.281 |
Natural Product Likeliness | 0.749 |
NR-PPAR-gamma | 0.838 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.662 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.721 |
MDCK | 0.0000171 |
BBB | 0.959 |
PPB | 0.928583 |
VDSS | 0.631 |
FU | 0.0218456 |
CYP1A2-inh | 0.723 |
CYP1A2-sub | 0.325 |
CYP2c19-inh | 0.648 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.57 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.119 |
CYP2d6-sub | 0.056 |
CYP3a4-inh | 0.576 |
CYP3a4-sub | 0.119 |
CL | 5.284 |
T12 | 0.519 |
hERG | 0.04 |
Ames | 0.054 |
ROA | 0.047 |
SkinSen | 0.956 |
Carcinogencity | 0.183 |
EI | 0.459 |
Respiratory | 0.901 |
NR-Aromatase | 0.137 |
Antiviral | Yes |
Prediction | 0.674602 |