Chemoinformaics analysis of Delphinidin 3,5-diglucoside


Molecular Weight 627.528 nRot 7
Heavy Atom Molecular Weight 596.28 nRig 29
Exact Molecular Weight 627.156 nRing 5
Solubility: LogS -2.01 nHRing 3
Solubility: LogP -1.433 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 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 17
nHA 16 APOL 79.3946
nHD 12 BPOL 39.7794
QED 0.096
Synth 5.041
Natural Product Likeliness 1.597
NR-PPAR-gamma 0.831
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.97
HIA 0.978
CACO-2 -6.543
MDCK 0.000104021
BBB 0.437
PPB 0.782629
VDSS 0.801
FU 0.280944
CYP1A2-inh 0.015
CYP1A2-sub 0.009
CYP2c19-inh 0.002
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.066
CYP2d6-inh 0
CYP2d6-sub 0.136
CYP3a4-inh 0.002
CYP3a4-sub 0.001
CL 1.685
T12 0.658
hERG 0.022
Ames 0.442
ROA 0.033
SkinSen 0.041
Carcinogencity 0.044
EI 0.005
Respiratory 0.013
NR-Aromatase 0.851
Antiviral Yes
Prediction 0.807622