Chemoinformaics analysis of 8-[5-(5,7-DIHYDROXY-4-OXOCHROMEN-2-YL)-2-METHOXYPHENYL]-5-HYDROXY-7-METHOXY-2-(4-METHOXYPHENYL)CHROMEN-4-ONE
Molecular Weight | 580.545 | nRot | 6 |
Heavy Atom Molecular Weight | 556.353 | nRig | 36 |
Exact Molecular Weight | 580.137 | nRing | 6 |
Solubility: LogS | -4.997 | nHRing | 2 |
Solubility: LogP | 6.236 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 32 |
No. of Oxygen atom | 10 | No. of Arom Bond | 34 |
nHA | 10 | APOL | 79.133 |
nHD | 3 | BPOL | 34.493 |
QED | 0.213 |
Synth | 2.959 |
Natural Product Likeliness | 0.986 |
NR-PPAR-gamma | 0.978 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.92 |
Pgp-sub | 0.291 |
HIA | 0.14 |
CACO-2 | -4.975 |
MDCK | 0.0000244 |
BBB | 0 |
PPB | 0.885609 |
VDSS | 0.519 |
FU | 0.111013 |
CYP1A2-inh | 0.665 |
CYP1A2-sub | 0.905 |
CYP2c19-inh | 0.82 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.704 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.933 |
CYP3a4-inh | 0.295 |
CYP3a4-sub | 0.148 |
CL | 4.42 |
T12 | 0.153 |
hERG | 0.047 |
Ames | 0.26 |
ROA | 0.051 |
SkinSen | 0.296 |
Carcinogencity | 0.036 |
EI | 0.501 |
Respiratory | 0.167 |
NR-Aromatase | 0.938 |
Antiviral | Yes |
Prediction | 0.755363 |