Chemoinformaics analysis of Delphinidin 3,5-bis(6-O-malonylglucoside)


Molecular Weight 799.62 nRot 13
Heavy Atom Molecular Weight 764.34 nRig 16
Exact Molecular Weight 799.156 nRing 5
Solubility: LogS -5.254 nHRing 3
Solubility: LogP 5.986 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 91 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 2
nHetero 23 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 2
No. of Carbon atom 33 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 23 No. of Arom Bond 17
nHA 20 APOL 96.8938
nHD 12 BPOL 50.7362
QED 0.063
Synth 5.015
Natural Product Likeliness 1.555
NR-PPAR-gamma 0.867
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.045
Pgp-sub 0.194
HIA 0.09
CACO-2 -5.069
MDCK 0.00000991
BBB 0.005
PPB 0.969708
VDSS 1.025
FU 0.0281416
CYP1A2-inh 0.005
CYP1A2-sub 0.409
CYP2c19-inh 0.029
CYP2c19-sub 0.06
CYP2c9-inh 0.034
CYP2c9-sub 0.869
CYP2d6-inh 0
CYP2d6-sub 0.075
CYP3a4-inh 0.158
CYP3a4-sub 0.058
CL 11.004
T12 0.05
hERG 0.16
Ames 0.047
ROA 0.108
SkinSen 0.967
Carcinogencity 0.041
EI 0.011
Respiratory 0.474
NR-Aromatase 0.848
Antiviral Yes
Prediction 0.701293