Chemoinformaics analysis of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine


Molecular Weight 626.52 nRot 7
Heavy Atom Molecular Weight 596.28 nRig 2
Exact Molecular Weight 626.148 nRing 5
Solubility: LogS -0.541 nHRing 3
Solubility: LogP 0.808 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 74 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 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 17 No. of Arom Bond 16
nHA 17 APOL 78.7278
nHD 11 BPOL 39.6442
QED 0.459
Synth 2.942
Natural Product Likeliness 1.13
NR-PPAR-gamma 0.16
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.27
MDCK 0.0000413
BBB 0.993
PPB 0.528408
VDSS 0.986
FU 0.592479
CYP1A2-inh 0.181
CYP1A2-sub 0.448
CYP2c19-inh 0.042
CYP2c19-sub 0.766
CYP2c9-inh 0.011
CYP2c9-sub 0.287
CYP2d6-inh 0.004
CYP2d6-sub 0.417
CYP3a4-inh 0.01
CYP3a4-sub 0.252
CL 8.785
T12 0.842
hERG 0.01
Ames 0.849
ROA 0.948
SkinSen 0.874
Carcinogencity 0.905
EI 0.989
Respiratory 0.972
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.807622