Chemoinformaics analysis of Cyanidin 3,5-diglucoside


Molecular Weight 611.529 nRot 7
Heavy Atom Molecular Weight 580.281 nRig 29
Exact Molecular Weight 611.161 nRing 5
Solubility: LogS -2.702 nHRing 3
Solubility: LogP -1.2 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 15 APOL 78.5926
nHD 11 BPOL 39.7794
QED 0.1
Synth 4.943
Natural Product Likeliness 1.61
NR-PPAR-gamma 0.677
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.962
HIA 0.963
CACO-2 -6.494
MDCK 0.000107559
BBB 0.465
PPB 0.768085
VDSS 0.71
FU 0.291125
CYP1A2-inh 0.018
CYP1A2-sub 0.012
CYP2c19-inh 0.003
CYP2c19-sub 0.056
CYP2c9-inh 0
CYP2c9-sub 0.114
CYP2d6-inh 0.001
CYP2d6-sub 0.164
CYP3a4-inh 0.003
CYP3a4-sub 0.001
CL 1.89
T12 0.557
hERG 0.008
Ames 0.478
ROA 0.067
SkinSen 0.018
Carcinogencity 0.123
EI 0.006
Respiratory 0.011
NR-Aromatase 0.896
Antiviral Yes
Prediction 0.808284