Chemoinformaics analysis of 5-[4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXYOXAN-2-YL]OXY-7-HYDROXY-2-(4-HYDROXYPHENYL)-2,3-DIHYDROCHROMEN-4-ONE
Molecular Weight | 580.539 | nRot | 6 |
Heavy Atom Molecular Weight | 548.283 | nRig | 30 |
Exact Molecular Weight | 580.179 | nRing | 5 |
Solubility: LogS | -2.61 | nHRing | 3 |
Solubility: LogP | -0.871 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 14 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 77.6554 |
nHD | 8 | BPOL | 41.6506 |
QED | 0.202 |
Synth | 4.768 |
Natural Product Likeliness | 2.309 |
NR-PPAR-gamma | 0.874 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.973 |
HIA | 0.925 |
CACO-2 | -6.533 |
MDCK | 0.0000829 |
BBB | 0.366 |
PPB | 0.568908 |
VDSS | 0.331 |
FU | 0.357809 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.025 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.117 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.782 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.061 |
CL | 1.469 |
T12 | 0.305 |
hERG | 0.016 |
Ames | 0.305 |
ROA | 0.23 |
SkinSen | 0.028 |
Carcinogencity | 0.529 |
EI | 0.007 |
Respiratory | 0.024 |
NR-Aromatase | 0.474 |
Antiviral | Yes |
Prediction | 0.894366 |