Chemoinformaics analysis of apigenin 7-O-glucuronide
Molecular Weight | 446.364 | nRot | 4 |
Heavy Atom Molecular Weight | 428.22 | nRig | 25 |
Exact Molecular Weight | 446.085 | nRing | 4 |
Solubility: LogS | -4.146 | nHRing | 2 |
Solubility: LogP | 1.42 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | 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 | 11 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 55.8943 |
nHD | 6 | BPOL | 25.0017 |
QED | 0.32 |
Synth | 3.874 |
Natural Product Likeliness | 1.728 |
NR-PPAR-gamma | 0.799 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.782 |
HIA | 0.448 |
CACO-2 | -6.437 |
MDCK | 0.0000155 |
BBB | 0.025 |
PPB | 0.920764 |
VDSS | 0.601 |
FU | 0.0711876 |
CYP1A2-inh | 0.127 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.564 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.006 |
CL | 1.155 |
T12 | 0.839 |
hERG | 0.086 |
Ames | 0.052 |
ROA | 0.028 |
SkinSen | 0.138 |
Carcinogencity | 0.323 |
EI | 0.047 |
Respiratory | 0.054 |
NR-Aromatase | 0.455 |
Antiviral | Yes |
Prediction | 0.831367 |