Chemoinformaics analysis of CHRYSOERIOL-7-O-BETA-D-GLUCOSIDE
Molecular Weight | 462.407 | nRot | 5 |
Heavy Atom Molecular Weight | 440.231 | nRig | 24 |
Exact Molecular Weight | 462.116 | nRing | 4 |
Solubility: LogS | -3.881 | nHRing | 2 |
Solubility: LogP | 0.935 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 60.2314 |
nHD | 6 | BPOL | 29.8826 |
QED | 0.302 |
Synth | 3.872 |
Natural Product Likeliness | 1.867 |
NR-PPAR-gamma | 0.921 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.96 |
HIA | 0.856 |
CACO-2 | -5.976 |
MDCK | 0.0000388 |
BBB | 0.154 |
PPB | 0.802766 |
VDSS | 0.959 |
FU | 0.144411 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.109 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.44 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.334 |
CYP3a4-inh | 0.061 |
CYP3a4-sub | 0.036 |
CL | 4.068 |
T12 | 0.497 |
hERG | 0.027 |
Ames | 0.711 |
ROA | 0.027 |
SkinSen | 0.098 |
Carcinogencity | 0.53 |
EI | 0.013 |
Respiratory | 0.075 |
NR-Aromatase | 0.903 |
Antiviral | Yes |
Prediction | 0.870304 |