Chemoinformaics analysis of Delphidin-3-O-sambubioside


Molecular Weight 597.502 nRot 6
Heavy Atom Molecular Weight 568.27 nRig 29
Exact Molecular Weight 597.145 nRing 5
Solubility: LogS -2.043 nHRing 3
Solubility: LogP -0.911 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 0.115
Synth 5.011
Natural Product Likeliness 2.143
NR-PPAR-gamma 0.949
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.956
HIA 0.981
CACO-2 -6.499
MDCK 0.0000295
BBB 0.234
PPB 0.827402
VDSS 0.769
FU 0.247631
CYP1A2-inh 0.013
CYP1A2-sub 0.014
CYP2c19-inh 0.005
CYP2c19-sub 0.046
CYP2c9-inh 0
CYP2c9-sub 0.06
CYP2d6-inh 0.001
CYP2d6-sub 0.136
CYP3a4-inh 0.004
CYP3a4-sub 0.002
CL 1.358
T12 0.795
hERG 0.027
Ames 0.617
ROA 0.027
SkinSen 0.242
Carcinogencity 0.05
EI 0.01
Respiratory 0.019
NR-Aromatase 0.913
Antiviral Yes
Prediction 0.764501