Chemoinformaics analysis of (E)-1-[5,8-DIHYDROXY-2-(3-HYDROXY-4-METHYLPENT-4-ENYL)-2-METHYLCHROMEN-6-YL]-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE
Molecular Weight | 422.477 | nRot | 7 |
Heavy Atom Molecular Weight | 396.269 | nRig | 8 |
Exact Molecular Weight | 422.173 | nRing | 3 |
Solubility: LogS | -3.188 | nHRing | 1 |
Solubility: LogP | 3.085 | 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 | 0.56 |
Synth | 1.636 |
Natural Product Likeliness | 0.061 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.762 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.471 |
MDCK | 0.000029 |
BBB | 0.902 |
PPB | 0.944175 |
VDSS | 1.308 |
FU | 0.0659718 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.871 |
CYP2c19-sub | 0.639 |
CYP2c9-inh | 0.768 |
CYP2c9-sub | 0.888 |
CYP2d6-inh | 0.24 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.257 |
CYP3a4-sub | 0.517 |
CL | 10.561 |
T12 | 0.696 |
hERG | 0.301 |
Ames | 0.343 |
ROA | 0.213 |
SkinSen | 0.953 |
Carcinogencity | 0.581 |
EI | 0.82 |
Respiratory | 0.583 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.631974 |