Chemoinformaics analysis of  Malvidin-3-O-Beta-D-Glucoside


Molecular Weight 492.433 nRot 6
Heavy Atom Molecular Weight 468.241 nRig 24
Exact Molecular Weight 492.127 nRing 4
Solubility: LogS -3.548 nHRing 2
Solubility: LogP 0.191 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 59 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 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 64.037
nHD 6 BPOL 33.625
QED 0.271
Synth 4.186
Natural Product Likeliness 1.652
NR-PPAR-gamma 0.952
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.02
Pgp-sub 0.982
HIA 0.844
CACO-2 -6.092
MDCK 0.0000421
BBB 0.217
PPB 0.733839
VDSS 0.923
FU 0.227419
CYP1A2-inh 0.034
CYP1A2-sub 0.143
CYP2c19-inh 0.009
CYP2c19-sub 0.078
CYP2c9-inh 0.006
CYP2c9-sub 0.183
CYP2d6-inh 0.015
CYP2d6-sub 0.242
CYP3a4-inh 0.033
CYP3a4-sub 0.038
CL 6.079
T12 0.661
hERG 0.058
Ames 0.665
ROA 0.026
SkinSen 0.024
Carcinogencity 0.042
EI 0.008
Respiratory 0.044
NR-Aromatase 0.813
Antiviral Yes
Prediction 0.887605