Chemoinformaics analysis of Cyanidin-3-O-(-6?-acetyl glucoside)


Molecular Weight 491.425 nRot 5
Heavy Atom Molecular Weight 468.241 nRig 24
Exact Molecular Weight 491.118 nRing 4
Solubility: LogS -3.879 nHRing 2
Solubility: LogP 1.014 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 11 APOL 63.3702
nHD 7 BPOL 30.8858
QED 0.152
Synth 4.297
Natural Product Likeliness 2.064
NR-PPAR-gamma 0.921
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.931
HIA 0.77
CACO-2 -6.329
MDCK 0.000012
BBB 0.075
PPB 0.865861
VDSS 0.862
FU 0.15891
CYP1A2-inh 0.074
CYP1A2-sub 0.043
CYP2c19-inh 0.014
CYP2c19-sub 0.052
CYP2c9-inh 0.003
CYP2c9-sub 0.171
CYP2d6-inh 0.091
CYP2d6-sub 0.194
CYP3a4-inh 0.026
CYP3a4-sub 0.019
CL 7.02
T12 0.874
hERG 0.015
Ames 0.799
ROA 0.074
SkinSen 0.117
Carcinogencity 0.197
EI 0.173
Respiratory 0.028
NR-Aromatase 0.88
Antiviral Yes
Prediction 0.905317