Chemoinformaics analysis of Apigenin 6,8-di-C-glucoside
Molecular Weight | 594.522 | nRot | 5 |
Heavy Atom Molecular Weight | 564.282 | nRig | 30 |
Exact Molecular Weight | 594.158 | nRing | 5 |
Solubility: LogS | -1.603 | nHRing | 3 |
Solubility: LogP | -0.331 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 15 | No. of Arom Bond | 17 |
nHA | 15 | APOL | 77.1238 |
nHD | 11 | BPOL | 36.1722 |
QED | 0.147 |
Synth | 4.818 |
Natural Product Likeliness | 1.514 |
NR-PPAR-gamma | 0.19 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.015 |
Pgp-sub | 0.998 |
HIA | 0.983 |
CACO-2 | -6.429 |
MDCK | 0.00000994 |
BBB | 0.1 |
PPB | 0.758962 |
VDSS | 0.699 |
FU | 0.210339 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.219 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.002 |
CL | 1.259 |
T12 | 0.64 |
hERG | 0.283 |
Ames | 0.782 |
ROA | 0.051 |
SkinSen | 0.321 |
Carcinogencity | 0.037 |
EI | 0.012 |
Respiratory | 0.021 |
NR-Aromatase | 0.911 |
Antiviral | Yes |
Prediction | 0.807022 |