Chemoinformaics analysis of (+)-Catechin-7-L-Arabinoside


Molecular Weight 422.386 nRot 4
Heavy Atom Molecular Weight 400.21 nRig 22
Exact Molecular Weight 422.121 nRing 4
Solubility: LogS -3.229 nHRing 2
Solubility: LogP -0.441 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 0.324
Synth 4.139
Natural Product Likeliness 2.482
NR-PPAR-gamma 0.828
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.089
HIA 0.802
CACO-2 -6.47
MDCK 0.0000147
BBB 0.344
PPB 0.902053
VDSS 0.718
FU 0.136903
CYP1A2-inh 0.023
CYP1A2-sub 0.056
CYP2c19-inh 0.011
CYP2c19-sub 0.068
CYP2c9-inh 0.004
CYP2c9-sub 0.399
CYP2d6-inh 0.031
CYP2d6-sub 0.23
CYP3a4-inh 0.034
CYP3a4-sub 0.077
CL 9.467
T12 0.509
hERG 0.011
Ames 0.465
ROA 0.128
SkinSen 0.499
Carcinogencity 0.761
EI 0.049
Respiratory 0.036
NR-Aromatase 0.797
Antiviral Yes
Prediction 0.671189