Chemoinformaics analysis of CYANIDIN-3-GLUCOSYL-RUTINOSIDE


Molecular Weight 757.671 nRot 9
Heavy Atom Molecular Weight 716.343 nRig 35
Exact Molecular Weight 757.219 nRing 6
Solubility: LogS -1.375 nHRing 4
Solubility: LogP -1.91 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 20 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 20 No. of Arom Bond 17
nHA 19 APOL 98.4885
nHD 13 BPOL 53.2835
QED 0.077
Synth 5.549
Natural Product Likeliness 1.567
NR-PPAR-gamma 0.95
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.981
HIA 0.996
CACO-2 -6.421
MDCK 0.00010791
BBB 0.289
PPB 0.795358
VDSS 0.379
FU 0.310286
CYP1A2-inh 0.002
CYP1A2-sub 0.01
CYP2c19-inh 0.005
CYP2c19-sub 0.048
CYP2c9-inh 0
CYP2c9-sub 0.143
CYP2d6-inh 0
CYP2d6-sub 0.143
CYP3a4-inh 0.002
CYP3a4-sub 0
CL 0.551
T12 0.447
hERG 0.009
Ames 0.378
ROA 0.057
SkinSen 0.022
Carcinogencity 0.103
EI 0.006
Respiratory 0.008
NR-Aromatase 0.914
Antiviral Yes
Prediction 0.768383