Chemoinformaics analysis of CYANIDIN-3-GALACTOSIDE-P-COUMARIC-ACID-ESTER


Molecular Weight 234.339 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 234.162 nRing 5
Solubility: LogS -3.376 nHRing 0
Solubility: LogP 2.532 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 5
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 41.3234
nHD 1 BPOL 22.9386
QED 0.797
Synth 5.994
Natural Product Likeliness 2.615
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -5.007
MDCK 0.000110856
BBB 0.967
PPB 0.917077
VDSS 0.528
FU 0.0636498
CYP1A2-inh 0.039
CYP1A2-sub 0.763
CYP2c19-inh 0.015
CYP2c19-sub 0.933
CYP2c9-inh 0.04
CYP2c9-sub 0.817
CYP2d6-inh 0.004
CYP2d6-sub 0.236
CYP3a4-inh 0.019
CYP3a4-sub 0.191
CL 17.747
T12 0.299
hERG 0.016
Ames 0.003
ROA 0.576
SkinSen 0.062
Carcinogencity 0.111
EI 0.018
Respiratory 0.864
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.818321