Chemoinformaics analysis of 3-[(2S,3R,4R,5S,6R)-3,4-DIHYDROXY-6-(HYDROXYMETHYL)-5-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXY-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXYCHROMEN-4-ONE
Molecular Weight | 626.52 | nRot | 7 |
Heavy Atom Molecular Weight | 596.28 | nRig | 31 |
Exact Molecular Weight | 626.148 | nRing | 5 |
Solubility: LogS | -4.981 | nHRing | 3 |
Solubility: LogP | 3.379 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 16 |
No. of Oxygen atom | 17 | No. of Arom Bond | 17 |
nHA | 17 | APOL | 78.7278 |
nHD | 11 | BPOL | 39.6442 |
QED | 0.226 |
Synth | 5.748 |
Natural Product Likeliness | 2.584 |
NR-PPAR-gamma | 0.816 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.007 |
HIA | 0.876 |
CACO-2 | -5.157 |
MDCK | 0.0000672 |
BBB | 0.833 |
PPB | 0.622523 |
VDSS | 0.551 |
FU | 0.316445 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.1 |
CYP2c9-inh | 0.138 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.046 |
CYP3a4-inh | 0.549 |
CYP3a4-sub | 0.491 |
CL | 9.941 |
T12 | 0.031 |
hERG | 0.005 |
Ames | 0.016 |
ROA | 0.987 |
SkinSen | 0.011 |
Carcinogencity | 0.058 |
EI | 0.014 |
Respiratory | 0.817 |
NR-Aromatase | 0.268 |
Antiviral | Yes |
Prediction | 0.828963 |