Chemoinformaics analysis of Cyanidin-3-Beta-L-Arabinoside


Molecular Weight 454.815 nRot 3
Heavy Atom Molecular Weight 435.663 nRig 23
Exact Molecular Weight 454.067 nRing 4
Solubility: LogS -3.787 nHRing 2
Solubility: LogP 0.915 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 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 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 9 APOL 56.2691
nHD 7 BPOL 24.2689
QED 0.24
Synth 4.192
Natural Product Likeliness 1.991
NR-PPAR-gamma 0.946
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.829
HIA 0.729
CACO-2 -6.286
MDCK 0.00000472
BBB 0.041
PPB 0.911414
VDSS 0.834
FU 0.130399
CYP1A2-inh 0.15
CYP1A2-sub 0.054
CYP2c19-inh 0.017
CYP2c19-sub 0.052
CYP2c9-inh 0.004
CYP2c9-sub 0.191
CYP2d6-inh 0.048
CYP2d6-sub 0.205
CYP3a4-inh 0.016
CYP3a4-sub 0.014
CL 9.635
T12 0.85
hERG 0.011
Ames 0.786
ROA 0.074
SkinSen 0.481
Carcinogencity 0.171
EI 0.401
Respiratory 0.041
NR-Aromatase 0.935
Antiviral Yes
Prediction 0.616155