Chemoinformaics analysis of Cyanidin-3-O-Glucoside


Molecular Weight 484.841 nRot 4
Heavy Atom Molecular Weight 463.673 nRig 23
Exact Molecular Weight 484.077 nRing 4
Solubility: LogS -3.544 nHRing 2
Solubility: LogP 0.007 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 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 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 10 APOL 60.0747
nHD 8 BPOL 26.2753
QED 0.203
Synth 4.25
Natural Product Likeliness 2.115
NR-PPAR-gamma 0.898
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.746
HIA 0.823
CACO-2 -6.303
MDCK 0.00000992
BBB 0.099
PPB 0.872847
VDSS 0.883
FU 0.144906
CYP1A2-inh 0.104
CYP1A2-sub 0.041
CYP2c19-inh 0.011
CYP2c19-sub 0.053
CYP2c9-inh 0.002
CYP2c9-sub 0.179
CYP2d6-inh 0.023
CYP2d6-sub 0.203
CYP3a4-inh 0.013
CYP3a4-sub 0.009
CL 9
T12 0.864
hERG 0.012
Ames 0.76
ROA 0.079
SkinSen 0.211
Carcinogencity 0.094
EI 0.095
Respiratory 0.035
NR-Aromatase 0.931
Antiviral Yes
Prediction 0.842159