Chemoinformaics analysis of ent-Catechin 7-O-beta-D-glucopyranoside


Molecular Weight 452.412 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 23
Exact Molecular Weight 452.132 nRing 4
Solubility: LogS -2.417 nHRing 2
Solubility: LogP -0.457 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 0.266
Synth 4.274
Natural Product Likeliness 2.411
NR-PPAR-gamma 0.054
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.327
HIA 0.588
CACO-2 -6.656
MDCK 0.0000165
BBB 0.128
PPB 0.905469
VDSS 0.532
FU 0.134029
CYP1A2-inh 0.032
CYP1A2-sub 0.048
CYP2c19-inh 0.011
CYP2c19-sub 0.062
CYP2c9-inh 0.005
CYP2c9-sub 0.407
CYP2d6-inh 0.028
CYP2d6-sub 0.199
CYP3a4-inh 0.036
CYP3a4-sub 0.044
CL 3.477
T12 0.695
hERG 0.067
Ames 0.408
ROA 0.1
SkinSen 0.832
Carcinogencity 0.558
EI 0.051
Respiratory 0.028
NR-Aromatase 0.125
Antiviral Yes
Prediction 0.736288