Chemoinformaics analysis of (-)-epicatechin-3-O--glucopyranoside
Molecular Weight | 452.412 | nRot | 4 |
Heavy Atom Molecular Weight | 428.22 | nRig | 23 |
Exact Molecular Weight | 452.132 | nRing | 4 |
Solubility: LogS | -3.01 | nHRing | 2 |
Solubility: LogP | -0.757 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | 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 | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 59.895 |
nHD | 8 | BPOL | 29.285 |
QED | 0.285 |
Synth | 4.277 |
Natural Product Likeliness | 2.534 |
NR-PPAR-gamma | 0.581 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.497 |
HIA | 0.846 |
CACO-2 | -6.543 |
MDCK | 0.0000181 |
BBB | 0.464 |
PPB | 0.815756 |
VDSS | 0.745 |
FU | 0.217219 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.594 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.227 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.045 |
CL | 6.068 |
T12 | 0.461 |
hERG | 0.019 |
Ames | 0.331 |
ROA | 0.133 |
SkinSen | 0.124 |
Carcinogencity | 0.083 |
EI | 0.009 |
Respiratory | 0.025 |
NR-Aromatase | 0.655 |
Antiviral | Yes |
Prediction | 0.736288 |