Chemoinformaics analysis of  Malvidin-3-O-Alpha-L-Arabinoside


Molecular Weight 498.868 nRot 5
Heavy Atom Molecular Weight 475.684 nRig 23
Exact Molecular Weight 498.093 nRing 4
Solubility: LogS -3.397 nHRing 2
Solubility: LogP 1.168 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 10 APOL 63.0782
nHD 6 BPOL 31.7538
QED 0.302
Synth 4.162
Natural Product Likeliness 1.759
NR-PPAR-gamma 0.958
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.98
HIA 0.784
CACO-2 -6.289
MDCK 0.0000105
BBB 0.091
PPB 0.816233
VDSS 0.953
FU 0.250043
CYP1A2-inh 0.048
CYP1A2-sub 0.314
CYP2c19-inh 0.012
CYP2c19-sub 0.081
CYP2c9-inh 0.002
CYP2c9-sub 0.265
CYP2d6-inh 0.036
CYP2d6-sub 0.236
CYP3a4-inh 0.006
CYP3a4-sub 0.028
CL 10.17
T12 0.859
hERG 0.036
Ames 0.685
ROA 0.037
SkinSen 0.125
Carcinogencity 0.053
EI 0.04
Respiratory 0.11
NR-Aromatase 0.897
Antiviral Yes
Prediction 0.606366