Chemoinformaics analysis of Chrysin 7-glucuronide
Molecular Weight | 430.365 | nRot | 4 |
Heavy Atom Molecular Weight | 412.221 | nRig | 25 |
Exact Molecular Weight | 430.09 | nRing | 4 |
Solubility: LogS | -3.958 | nHRing | 2 |
Solubility: LogP | 1.896 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 55.0923 |
nHD | 5 | BPOL | 25.0017 |
QED | 0.392 |
Synth | 3.767 |
Natural Product Likeliness | 1.621 |
NR-PPAR-gamma | 0.937 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.398 |
HIA | 0.36 |
CACO-2 | -6.308 |
MDCK | 0.000023 |
BBB | 0.053 |
PPB | 0.892235 |
VDSS | 0.568 |
FU | 0.0700576 |
CYP1A2-inh | 0.086 |
CYP1A2-sub | 0.045 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.486 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.144 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.009 |
CL | 0.865 |
T12 | 0.684 |
hERG | 0.062 |
Ames | 0.032 |
ROA | 0.028 |
SkinSen | 0.066 |
Carcinogencity | 0.424 |
EI | 0.024 |
Respiratory | 0.063 |
NR-Aromatase | 0.186 |
Antiviral | Yes |
Prediction | 0.854654 |