Chemoinformaics analysis of  Malvadin-3-O-Alpha-L-Galactoside


Molecular Weight 487.481 nRot 6
Heavy Atom Molecular Weight 460.265 nRig 24
Exact Molecular Weight 487.16 nRing 4
Solubility: LogS -3.567 nHRing 2
Solubility: LogP 2.73 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 9 APOL 67.7734
nHD 6 BPOL 34.0306
QED 0.284
Synth 4.456
Natural Product Likeliness 1.946
NR-PPAR-gamma 0.865
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.951
HIA 0.62
CACO-2 -5.917
MDCK 0.00000612
BBB 0.09
PPB 0.909879
VDSS 1.021
FU 0.107687
CYP1A2-inh 0.053
CYP1A2-sub 0.093
CYP2c19-inh 0.011
CYP2c19-sub 0.141
CYP2c9-inh 0.001
CYP2c9-sub 0.376
CYP2d6-inh 0.037
CYP2d6-sub 0.245
CYP3a4-inh 0.006
CYP3a4-sub 0.052
CL 9.409
T12 0.635
hERG 0.013
Ames 0.69
ROA 0.087
SkinSen 0.027
Carcinogencity 0.122
EI 0.013
Respiratory 0.072
NR-Aromatase 0.916
Antiviral Yes
Prediction 0.90679