Chemoinformaics analysis of Arctigenin-4-Beta-D-Glucopyranoside


Molecular Weight 534.558 nRot 10
Heavy Atom Molecular Weight 500.286 nRig 24
Exact Molecular Weight 534.21 nRing 4
Solubility: LogS -3.366 nHRing 2
Solubility: LogP 1.015 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 76.583
nHD 4 BPOL 45.393
QED 0.315
Synth 4.108
Natural Product Likeliness 1.664
NR-PPAR-gamma 0.004
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.135
Pgp-sub 0.177
HIA 0.098
CACO-2 -5.484
MDCK 0.0000688
BBB 0.352
PPB 0.725913
VDSS 0.362
FU 0.161853
CYP1A2-inh 0.013
CYP1A2-sub 0.364
CYP2c19-inh 0.026
CYP2c19-sub 0.861
CYP2c9-inh 0.003
CYP2c9-sub 0.333
CYP2d6-inh 0.017
CYP2d6-sub 0.886
CYP3a4-inh 0.279
CYP3a4-sub 0.437
CL 8.01
T12 0.573
hERG 0.21
Ames 0.138
ROA 0.023
SkinSen 0.056
Carcinogencity 0.493
EI 0.007
Respiratory 0.017
NR-Aromatase 0.722
Antiviral Yes
Prediction 0.949093