Chemoinformaics analysis of Malvidin 3,5-diglucoside


Molecular Weight 691.035 nRot 9
Heavy Atom Molecular Weight 655.755 nRig 29
Exact Molecular Weight 690.156 nRing 5
Solubility: LogS -2.301 nHRing 3
Solubility: LogP -0.329 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 2
nHetero 18 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 87.5818
nHD 10 BPOL 47.2642
QED 0.114
Synth 4.963
Natural Product Likeliness 1.443
NR-PPAR-gamma 0.152
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.995
HIA 0.901
CACO-2 -6.624
MDCK 0.0000507
BBB 0.167
PPB 0.689765
VDSS 0.566
FU 0.300745
CYP1A2-inh 0.045
CYP1A2-sub 0.072
CYP2c19-inh 0.005
CYP2c19-sub 0.105
CYP2c9-inh 0
CYP2c9-sub 0.077
CYP2d6-inh 0.005
CYP2d6-sub 0.178
CYP3a4-inh 0.002
CYP3a4-sub 0.004
CL 1.647
T12 0.842
hERG 0.403
Ames 0.251
ROA 0.004
SkinSen 0.125
Carcinogencity 0.023
EI 0.013
Respiratory 0.014
NR-Aromatase 0.712
Antiviral Yes
Prediction 0.607976