Chemoinformaics analysis of Delphinidin 3,7-diglucoside


Molecular Weight 627.528 nRot 7
Heavy Atom Molecular Weight 596.28 nRig 29
Exact Molecular Weight 627.156 nRing 5
Solubility: LogS -2.03 nHRing 3
Solubility: LogP -1.168 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 5.069
Natural Product Likeliness 1.541
NR-PPAR-gamma 0.667
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.96
HIA 0.871
CACO-2 -6.638
MDCK 0.0000564
BBB 0.191
PPB 0.803169
VDSS 0.637
FU 0.249142
CYP1A2-inh 0.035
CYP1A2-sub 0.014
CYP2c19-inh 0.003
CYP2c19-sub 0.053
CYP2c9-inh 0
CYP2c9-sub 0.052
CYP2d6-inh 0.001
CYP2d6-sub 0.129
CYP3a4-inh 0.002
CYP3a4-sub 0.001
CL 1.334
T12 0.843
hERG 0.203
Ames 0.523
ROA 0.015
SkinSen 0.372
Carcinogencity 0.064
EI 0.012
Respiratory 0.016
NR-Aromatase 0.768
Antiviral Yes
Prediction 0.806807