Chemoinformaics analysis of Malvidin-3-O-(6-p-coumaroyl)glucoside


Molecular Weight 639.586 nRot 9
Heavy Atom Molecular Weight 608.338 nRig 31
Exact Molecular Weight 639.171 nRing 5
Solubility: LogS -3.591 nHRing 2
Solubility: LogP 3.085 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 46 No. of Aromatic Carbocycles 3
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 14 No. of Arom Bond 23
nHA 13 APOL 85.3386
nHD 7 BPOL 42.3834
QED 0.08
Synth 4.451
Natural Product Likeliness 1.573
NR-PPAR-gamma 0.982
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.025
Pgp-sub 0.983
HIA 0.806
CACO-2 -6.372
MDCK 0.0000125
BBB 0.029
PPB 0.939878
VDSS 0.599
FU 0.129241
CYP1A2-inh 0.052
CYP1A2-sub 0.119
CYP2c19-inh 0.031
CYP2c19-sub 0.061
CYP2c9-inh 0.041
CYP2c9-sub 0.722
CYP2d6-inh 0.13
CYP2d6-sub 0.298
CYP3a4-inh 0.055
CYP3a4-sub 0.063
CL 8.289
T12 0.89
hERG 0.081
Ames 0.677
ROA 0.059
SkinSen 0.702
Carcinogencity 0.118
EI 0.019
Respiratory 0.034
NR-Aromatase 0.878
Antiviral Yes
Prediction 0.85621