Chemoinformaics analysis of Delphinidin 3-O-beta-D-sambubioside


Molecular Weight 597.502 nRot 6
Heavy Atom Molecular Weight 568.27 nRig 20
Exact Molecular Weight 597.145 nRing 5
Solubility: LogS -7.195 nHRing 3
Solubility: LogP 7.732 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 15 APOL 75.589
nHD 11 BPOL 37.773
QED 0.422
Synth 4.68
Natural Product Likeliness 2.842
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.112
Pgp-sub 0
HIA 0.006
CACO-2 -4.726
MDCK 0.0000055
BBB 0.926
PPB 0.992253
VDSS 1.977
FU 0.01127
CYP1A2-inh 0.044
CYP1A2-sub 0.505
CYP2c19-inh 0.066
CYP2c19-sub 0.944
CYP2c9-inh 0.088
CYP2c9-sub 0.337
CYP2d6-inh 0.003
CYP2d6-sub 0.587
CYP3a4-inh 0.189
CYP3a4-sub 0.706
CL 16.859
T12 0.007
hERG 0.019
Ames 0.025
ROA 0.131
SkinSen 0.024
Carcinogencity 0.02
EI 0.009
Respiratory 0.666
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.764501