Chemoinformaics analysis of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
Molecular Weight | 616.484 | nRot | 6 |
Heavy Atom Molecular Weight | 592.292 | nRig | 31 |
Exact Molecular Weight | 616.106 | nRing | 5 |
Solubility: LogS | -4.676 | nHRing | 2 |
Solubility: LogP | 1.297 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 3 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 16 | No. of Arom Bond | 23 |
nHA | 16 | APOL | 75.595 |
nHD | 10 | BPOL | 32.757 |
QED | 0.104 |
Synth | 4.372 |
Natural Product Likeliness | 1.938 |
NR-PPAR-gamma | 0.68 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.069 |
Pgp-sub | 0.011 |
HIA | 0.783 |
CACO-2 | -6.539 |
MDCK | 0.0000066 |
BBB | 0.007 |
PPB | 0.876937 |
VDSS | 0.653 |
FU | 0.176564 |
CYP1A2-inh | 0.545 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.031 |
CYP2c9-inh | 0.377 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.006 |
CL | 7.65 |
T12 | 0.967 |
hERG | 0.275 |
Ames | 0.508 |
ROA | 0.006 |
SkinSen | 0.94 |
Carcinogencity | 0.03 |
EI | 0.91 |
Respiratory | 0.009 |
NR-Aromatase | 0.692 |
Antiviral | Yes |
Prediction | 0.807006 |