Chemoinformaics analysis of  Isofraxidin-7-O-Alpha-L-Glucoside


Molecular Weight 384.337 nRot 5
Heavy Atom Molecular Weight 364.177 nRig 18
Exact Molecular Weight 384.106 nRing 3
Solubility: LogS -2.107 nHRing 2
Solubility: LogP -0.575 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 10 No. of Arom Bond 11
nHA 10 APOL 49.7459
nHD 4 BPOL 29.6121
QED 0.473
Synth 3.801
Natural Product Likeliness 1.872
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.606
HIA 0.615
CACO-2 -5.643
MDCK 0.0000647
BBB 0.731
PPB 0.376668
VDSS 0.837
FU 0.401308
CYP1A2-inh 0.028
CYP1A2-sub 0.726
CYP2c19-inh 0.011
CYP2c19-sub 0.716
CYP2c9-inh 0.001
CYP2c9-sub 0.371
CYP2d6-inh 0.005
CYP2d6-sub 0.274
CYP3a4-inh 0.006
CYP3a4-sub 0.037
CL 3.371
T12 0.532
hERG 0.045
Ames 0.285
ROA 0.211
SkinSen 0.034
Carcinogencity 0.53
EI 0.007
Respiratory 0.016
NR-Aromatase 0.615
Antiviral Yes
Prediction 0.613776