Chemoinformaics analysis of 1,5-Anhydro-D-glucitol


Molecular Weight 164.157 nRot 1
Heavy Atom Molecular Weight 152.061 nRig 6
Exact Molecular Weight 164.068 nRing 1
Solubility: LogS 0.012 nHRing 1
Solubility: LogP -1.824 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 22.0315
nHD 4 BPOL 13.7745
QED 0.343
Synth 3.59
Natural Product Likeliness 2.488
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.328
HIA 0.659
CACO-2 -5.263
MDCK 0.000397071
BBB 0.328
PPB 0.122368
VDSS 0.503
FU 0.83848
CYP1A2-inh 0.024
CYP1A2-sub 0.059
CYP2c19-inh 0.016
CYP2c19-sub 0.259
CYP2c9-inh 0.002
CYP2c9-sub 0.098
CYP2d6-inh 0.005
CYP2d6-sub 0.14
CYP3a4-inh 0.007
CYP3a4-sub 0.028
CL 1.875
T12 0.806
hERG 0.083
Ames 0.388
ROA 0.025
SkinSen 0.454
Carcinogencity 0.034
EI 0.811
Respiratory 0.038
NR-Aromatase 0.008
Antiviral No
Prediction 0.93977