Chemoinformaics analysis of DELPHINIDIN-3-O-BETA-GLUCOSIDE


Molecular Weight 500.84 nRot 4
Heavy Atom Molecular Weight 479.672 nRig 23
Exact Molecular Weight 500.072 nRing 4
Solubility: LogS -3.096 nHRing 2
Solubility: LogP -0.198 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 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 60.8767
nHD 9 BPOL 26.2753
QED 0.185
Synth 4.367
Natural Product Likeliness 2.083
NR-PPAR-gamma 0.94
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.729
HIA 0.875
CACO-2 -6.418
MDCK 0.00000925
BBB 0.054
PPB 0.859342
VDSS 0.871
FU 0.16366
CYP1A2-inh 0.088
CYP1A2-sub 0.033
CYP2c19-inh 0.008
CYP2c19-sub 0.048
CYP2c9-inh 0.001
CYP2c9-sub 0.096
CYP2d6-inh 0.005
CYP2d6-sub 0.174
CYP3a4-inh 0.008
CYP3a4-sub 0.005
CL 7.568
T12 0.919
hERG 0.041
Ames 0.684
ROA 0.036
SkinSen 0.769
Carcinogencity 0.043
EI 0.081
Respiratory 0.038
NR-Aromatase 0.911
Antiviral Yes
Prediction 0.802392