Chemoinformaics analysis of Corilagin
Molecular Weight | 634.455 | nRot | 2 |
Heavy Atom Molecular Weight | 612.279 | nRig | 35 |
Exact Molecular Weight | 634.081 | nRing | 5 |
Solubility: LogS | -2.568 | nHRing | 2 |
Solubility: LogP | 0.546 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 18 | No. of Arom Bond | 18 |
nHA | 18 | APOL | 74.1954 |
nHD | 11 | BPOL | 31.6186 |
QED | 0.098 |
Synth | 5.836 |
Natural Product Likeliness | 1.576 |
NR-PPAR-gamma | 0.639 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.059 |
Pgp-sub | 0.009 |
HIA | 0.993 |
CACO-2 | -6.886 |
MDCK | 0.00000763 |
BBB | 0.004 |
PPB | 0.892815 |
VDSS | 0.562 |
FU | 0.230835 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.008 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.028 |
CYP2c9-inh | 0.13 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.003 |
CL | 8.657 |
T12 | 0.97 |
hERG | 0.06 |
Ames | 0.162 |
ROA | 0 |
SkinSen | 0.921 |
Carcinogencity | 0.014 |
EI | 0.89 |
Respiratory | 0.004 |
NR-Aromatase | 0.265 |
Antiviral | Yes |
Prediction | 0.750759 |