Chemoinformaics analysis of Malvidin-3,5-diglucoside


Molecular Weight 655.582 nRot 9
Heavy Atom Molecular Weight 620.302 nRig 29
Exact Molecular Weight 655.187 nRing 5
Solubility: LogS -2.206 nHRing 3
Solubility: LogP -0.767 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 0.114
Synth 4.963
Natural Product Likeliness 1.443
NR-PPAR-gamma 0.837
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.993
HIA 0.96
CACO-2 -6.473
MDCK 0.000120409
BBB 0.465
PPB 0.611915
VDSS 0.635
FU 0.390887
CYP1A2-inh 0.007
CYP1A2-sub 0.046
CYP2c19-inh 0.002
CYP2c19-sub 0.153
CYP2c9-inh 0
CYP2c9-sub 0.129
CYP2d6-inh 0.001
CYP2d6-sub 0.184
CYP3a4-inh 0.002
CYP3a4-sub 0.002
CL 1.789
T12 0.509
hERG 0.021
Ames 0.388
ROA 0.029
SkinSen 0.011
Carcinogencity 0.046
EI 0.004
Respiratory 0.013
NR-Aromatase 0.835
Antiviral Yes
Prediction 0.786477