Chemoinformaics analysis of Apigenin-7-O-Beta-D-Glucuronylpyranoside
Molecular Weight | 432.381 | nRot | 4 |
Heavy Atom Molecular Weight | 412.221 | nRig | 24 |
Exact Molecular Weight | 432.106 | nRing | 4 |
Solubility: LogS | -3.852 | nHRing | 2 |
Solubility: LogP | 0.954 | 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 | 0.885 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.869 |
HIA | 0.794 |
CACO-2 | -5.896 |
MDCK | 0.0000324 |
BBB | 0.107 |
PPB | 0.882402 |
VDSS | 0.907 |
FU | 0.111584 |
CYP1A2-inh | 0.082 |
CYP1A2-sub | 0.049 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.515 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.259 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.035 |
CL | 2.682 |
T12 | 0.415 |
hERG | 0.045 |
Ames | 0.693 |
ROA | 0.035 |
SkinSen | 0.117 |
Carcinogencity | 0.782 |
EI | 0.019 |
Respiratory | 0.052 |
NR-Aromatase | 0.921 |
Antiviral | Yes |
Prediction | 0.881829 |