Chemoinformaics analysis of DELPHINIDIN-3-O-BETA-D-GLUCOSIDE


Molecular Weight 463.371 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 26
Exact Molecular Weight 463.088 nRing 4
Solubility: LogS -1.665 nHRing 2
Solubility: LogP -0.778 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 16
nHA 12 APOL 57.3631
nHD 7 BPOL 26.0049
QED 0.271
Synth 4.706
Natural Product Likeliness 2.054
NR-PPAR-gamma 0.287
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.986
HIA 0.967
CACO-2 -6.022
MDCK 0.00011344
BBB 0.449
PPB 0.801205
VDSS 0.375
FU 0.102682
CYP1A2-inh 0.045
CYP1A2-sub 0.035
CYP2c19-inh 0.02
CYP2c19-sub 0.057
CYP2c9-inh 0.006
CYP2c9-sub 0.194
CYP2d6-inh 0.022
CYP2d6-sub 0.106
CYP3a4-inh 0.022
CYP3a4-sub 0.138
CL 3.014
T12 0.708
hERG 0.009
Ames 0.806
ROA 0.484
SkinSen 0.803
Carcinogencity 0.098
EI 0.009
Respiratory 0.066
NR-Aromatase 0.116
Antiviral Yes
Prediction 0.813614