Chemoinformaics analysis of Daidzein-4,7-diglucoside
Molecular Weight | 578.523 | nRot | 7 |
Heavy Atom Molecular Weight | 548.283 | nRig | 30 |
Exact Molecular Weight | 578.164 | nRing | 5 |
Solubility: LogS | -3.907 | nHRing | 3 |
Solubility: LogP | -1.26 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | 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 | 14 | No. of Arom Bond | 17 |
nHA | 14 | APOL | 76.3218 |
nHD | 8 | BPOL | 39.6442 |
QED | 0.149 |
Synth | 4.461 |
Natural Product Likeliness | 1.032 |
NR-PPAR-gamma | 0.069 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.967 |
HIA | 0.94 |
CACO-2 | -6.013 |
MDCK | 0.000147284 |
BBB | 0.467 |
PPB | 0.678625 |
VDSS | 0.574 |
FU | 0.172999 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.106 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.233 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.008 |
CL | 1.215 |
T12 | 0.126 |
hERG | 0.067 |
Ames | 0.214 |
ROA | 0.173 |
SkinSen | 0.017 |
Carcinogencity | 0.929 |
EI | 0.007 |
Respiratory | 0.008 |
NR-Aromatase | 0.873 |
Antiviral | Yes |
Prediction | 0.86588 |