Chemoinformaics analysis of Chrysin 7-glucoside
Molecular Weight | 1225.38 | nRot | 14 |
Heavy Atom Molecular Weight | 1128.61 | nRig | 2 |
Exact Molecular Weight | 1224.61 | nRing | 11 |
Solubility: LogS | -0.064 | nHRing | 6 |
Solubility: LogP | -2.152 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 181 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 85 | No. of Aromatic Carbocycles | 0 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 96 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 58 | No. of Saturated Rings | 11 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 27 | No. of Arom Bond | 0 |
nHA | 27 | APOL | 182.526 |
nHD | 16 | BPOL | 115.404 |
QED | 0.489 |
Synth | 2.64 |
Natural Product Likeliness | -0.146 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.225 |
HIA | 0.01 |
CACO-2 | -6.224 |
MDCK | 0.00627038 |
BBB | 0.766 |
PPB | 0.0658038 |
VDSS | 0.317 |
FU | 0.898514 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.027 |
CL | 2.95 |
T12 | 0.822 |
hERG | 0.011 |
Ames | 0.008 |
ROA | 0.009 |
SkinSen | 0.131 |
Carcinogencity | 0.01 |
EI | 0.079 |
Respiratory | 0.119 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.871672 |