Chemoinformaics analysis of (E)-1-[5,8-DIHYDROXY-2-METHYL-2-(4-METHYLPENT-3-ENYL)CHROMEN-6-YL]-3-(2,5-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 | -5.87 | nHRing | 1 |
Solubility: LogP | 5.679 | 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 | 0.212 |
Synth | 2.447 |
Natural Product Likeliness | 0.666 |
NR-PPAR-gamma | 0.504 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.98 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.623 |
MDCK | 0.0000201 |
BBB | 0.515 |
PPB | 0.980562 |
VDSS | 1.186 |
FU | 0.00903165 |
CYP1A2-inh | 0.616 |
CYP1A2-sub | 0.429 |
CYP2c19-inh | 0.799 |
CYP2c19-sub | 0.189 |
CYP2c9-inh | 0.625 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.698 |
CYP3a4-sub | 0.065 |
CL | 6.85 |
T12 | 0.411 |
hERG | 0.037 |
Ames | 0.263 |
ROA | 0.034 |
SkinSen | 0.963 |
Carcinogencity | 0.374 |
EI | 0.911 |
Respiratory | 0.978 |
NR-Aromatase | 0.258 |
Antiviral | Yes |
Prediction | 0.670219 |