Chemoinformaics analysis of  Malvidin-3-Diglucoside


Molecular Weight 655.582 nRot 9
Heavy Atom Molecular Weight 620.302 nRig 29
Exact Molecular Weight 655.187 nRing 5
Solubility: LogS -1.91 nHRing 3
Solubility: LogP -0.747 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 17 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 29 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 85.4018
nHD 10 BPOL 47.2642
QED 0.118
Synth 4.976
Natural Product Likeliness 1.73
NR-PPAR-gamma 0.933
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.99
HIA 0.98
CACO-2 -6.442
MDCK 0.000107134
BBB 0.449
PPB 0.732958
VDSS 0.648
FU 0.339776
CYP1A2-inh 0.005
CYP1A2-sub 0.052
CYP2c19-inh 0.003
CYP2c19-sub 0.063
CYP2c9-inh 0
CYP2c9-sub 0.119
CYP2d6-inh 0.001
CYP2d6-sub 0.175
CYP3a4-inh 0.002
CYP3a4-sub 0.003
CL 1.437
T12 0.672
hERG 0.023
Ames 0.479
ROA 0.041
SkinSen 0.022
Carcinogencity 0.038
EI 0.004
Respiratory 0.021
NR-Aromatase 0.896
Antiviral Yes
Prediction 0.785738