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