Chemoinformaics analysis of (2R,3R,4S,10R)-2,10-BIS(3,4-DIHYDROXYPHENYL)-4-[(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-3,4-DIHYDRO-2H-CHROMEN-8-YL]-3,5-DIHYDROXY-3,4,9,10-TETRAHYDRO-2H-PYRANO[2,3-H]CHROMEN-8-ONE
Molecular Weight | 740.67 | nRot | 4 |
Heavy Atom Molecular Weight | 708.414 | nRig | 2 |
Exact Molecular Weight | 740.174 | nRing | 8 |
Solubility: LogS | -2.733 | nHRing | 3 |
Solubility: LogP | 3.292 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 5 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 15 | No. of Arom Bond | 30 |
nHA | 15 | APOL | 98.4974 |
nHD | 11 | BPOL | 38.1786 |
QED | 0.315 |
Synth | 2.365 |
Natural Product Likeliness | 2.226 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.006 |
CACO-2 | -4.389 |
MDCK | 0.0000272 |
BBB | 0.998 |
PPB | 0.863975 |
VDSS | 1.053 |
FU | 0.152526 |
CYP1A2-inh | 0.909 |
CYP1A2-sub | 0.757 |
CYP2c19-inh | 0.474 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.216 |
CYP2c9-sub | 0.916 |
CYP2d6-inh | 0.052 |
CYP2d6-sub | 0.581 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.165 |
CL | 3.969 |
T12 | 0.609 |
hERG | 0.023 |
Ames | 0.286 |
ROA | 0.884 |
SkinSen | 0.967 |
Carcinogencity | 0.769 |
EI | 0.986 |
Respiratory | 0.963 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.871543 |