Chemoinformaics analysis of Cyanidin 3, 7, 3-triglucoside


Molecular Weight 773.67 nRot 10
Heavy Atom Molecular Weight 732.342 nRig 35
Exact Molecular Weight 773.214 nRing 6
Solubility: LogS -1.473 nHRing 4
Solubility: LogP -2.292 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 21 No. of Arom Bond 17
nHA 20 APOL 99.2905
nHD 14 BPOL 53.2835
QED 0.086
Synth 5.488
Natural Product Likeliness 1.293
NR-PPAR-gamma 0.418
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.989
HIA 0.994
CACO-2 -6.537
MDCK 0.000311384
BBB 0.509
PPB 0.478827
VDSS 0.435
FU 0.296923
CYP1A2-inh 0.004
CYP1A2-sub 0.004
CYP2c19-inh 0.001
CYP2c19-sub 0.055
CYP2c9-inh 0
CYP2c9-sub 0.078
CYP2d6-inh 0
CYP2d6-sub 0.121
CYP3a4-inh 0.001
CYP3a4-sub 0
CL 1.26
T12 0.364
hERG 0.01
Ames 0.137
ROA 0.046
SkinSen 0.003
Carcinogencity 0.1
EI 0.003
Respiratory 0.002
NR-Aromatase 0.812
Antiviral Yes
Prediction 0.792744