Chemoinformaics analysis of (+)-CATECHIN-7-O-BETA-D-XYLOPYRANOSIDE
Molecular Weight | 422.386 | nRot | 3 |
Heavy Atom Molecular Weight | 400.21 | nRig | 23 |
Exact Molecular Weight | 422.121 | nRing | 4 |
Solubility: LogS | -3.461 | nHRing | 2 |
Solubility: LogP | -0.414 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 56.0894 |
nHD | 7 | BPOL | 27.2786 |
QED | 0.325 |
Synth | 4.236 |
Natural Product Likeliness | 2.234 |
NR-PPAR-gamma | 0.886 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.353 |
HIA | 0.792 |
CACO-2 | -6.475 |
MDCK | 0.0000101 |
BBB | 0.349 |
PPB | 0.919931 |
VDSS | 0.733 |
FU | 0.135187 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.431 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.058 |
CL | 6.941 |
T12 | 0.387 |
hERG | 0.013 |
Ames | 0.456 |
ROA | 0.098 |
SkinSen | 0.523 |
Carcinogencity | 0.733 |
EI | 0.091 |
Respiratory | 0.034 |
NR-Aromatase | 0.764 |
Antiviral | Yes |
Prediction | 0.706218 |