Chemoinformaics analysis of (+)-Isolariciresinol monoglucoside


Molecular Weight 522.547 nRot 7
Heavy Atom Molecular Weight 488.275 nRig 23
Exact Molecular Weight 522.21 nRing 4
Solubility: LogS -2.109 nHRing 1
Solubility: LogP 0.161 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 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 1
No. of Carbon atom 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 74.913
nHD 7 BPOL 41.053
QED 0.257
Synth 4.689
Natural Product Likeliness 1.795
NR-PPAR-gamma 0.05
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.982
HIA 0.919
CACO-2 -6.214
MDCK 0.0000141
BBB 0.136
PPB 0.940858
VDSS 0.431
FU 0.0896716
CYP1A2-inh 0.01
CYP1A2-sub 0.697
CYP2c19-inh 0.005
CYP2c19-sub 0.741
CYP2c9-inh 0.003
CYP2c9-sub 0.334
CYP2d6-inh 0.006
CYP2d6-sub 0.298
CYP3a4-inh 0.018
CYP3a4-sub 0.657
CL 11.295
T12 0.844
hERG 0.275
Ames 0.081
ROA 0.068
SkinSen 0.268
Carcinogencity 0.021
EI 0.016
Respiratory 0.678
NR-Aromatase 0.872
Antiviral Yes
Prediction 0.942136