Chemoinformaics analysis of 2-(3,4-DIHYDROXYPHENYL)-3,5,8-TRIHYDROXY-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYCHROMEN-4-ONE
Molecular Weight | 480.378 | nRot | 4 |
Heavy Atom Molecular Weight | 460.218 | nRig | 5 |
Exact Molecular Weight | 480.09 | nRing | 4 |
Solubility: LogS | -3.921 | nHRing | 2 |
Solubility: LogP | 3.823 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 13 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 58.8319 |
nHD | 9 | BPOL | 26.1401 |
QED | 0.605 |
Synth | 1.762 |
Natural Product Likeliness | -2.272 |
NR-PPAR-gamma | 0.358 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.083 |
MDCK | 0.0000509 |
BBB | 0.759 |
PPB | 0.961526 |
VDSS | 3.01 |
FU | 0.0469744 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.858 |
CYP2c19-inh | 0.884 |
CYP2c19-sub | 0.273 |
CYP2c9-inh | 0.537 |
CYP2c9-sub | 0.727 |
CYP2d6-inh | 0.93 |
CYP2d6-sub | 0.729 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.311 |
CL | 7.698 |
T12 | 0.277 |
hERG | 0.06 |
Ames | 0.013 |
ROA | 0.041 |
SkinSen | 0.591 |
Carcinogencity | 0.102 |
EI | 0.994 |
Respiratory | 0.188 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.895148 |