Chemoinformaics analysis of apigenin 7-O-beta-D-glucoside
Molecular Weight | 432.381 | nRot | 4 |
Heavy Atom Molecular Weight | 412.221 | nRig | 24 |
Exact Molecular Weight | 432.106 | nRing | 4 |
Solubility: LogS | -3.964 | nHRing | 2 |
Solubility: LogP | 1.337 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | 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 | 20 | 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 | 10 | APOL | 56.4259 |
nHD | 6 | BPOL | 26.1401 |
QED | 0.331 |
Synth | 3.804 |
Natural Product Likeliness | 1.934 |
NR-PPAR-gamma | 0.573 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.95 |
HIA | 0.52 |
CACO-2 | -6.106 |
MDCK | 0.0000112 |
BBB | 0.029 |
PPB | 0.917403 |
VDSS | 0.825 |
FU | 0.0844898 |
CYP1A2-inh | 0.383 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.494 |
CYP2d6-inh | 0.192 |
CYP2d6-sub | 0.262 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.036 |
CL | 2.901 |
T12 | 0.648 |
hERG | 0.237 |
Ames | 0.716 |
ROA | 0.022 |
SkinSen | 0.75 |
Carcinogencity | 0.484 |
EI | 0.155 |
Respiratory | 0.041 |
NR-Aromatase | 0.887 |
Antiviral | Yes |
Prediction | 0.881829 |