Chemoinformaics analysis of Glucose-1-phosphate


Molecular Weight 260.135 nRot 3
Heavy Atom Molecular Weight 247.031 nRig 8
Exact Molecular Weight 260.03 nRing 1
Solubility: LogS -0.015 nHRing 1
Solubility: LogP -3.006 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 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 9 No. of Arom Bond 0
nHA 7 APOL 29.5363
nHD 6 BPOL 25.2217
QED 0.335
Synth 4.987
Natural Product Likeliness 1.792
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.024
HIA 0.919
CACO-2 -5.974
MDCK 0.00102561
BBB 0.466
PPB 0.120326
VDSS 0.292
FU 0.791223
CYP1A2-inh 0.004
CYP1A2-sub 0.028
CYP2c19-inh 0.022
CYP2c19-sub 0.047
CYP2c9-inh 0.001
CYP2c9-sub 0.478
CYP2d6-inh 0.006
CYP2d6-sub 0.122
CYP3a4-inh 0.005
CYP3a4-sub 0.003
CL 1.543
T12 0.828
hERG 0.018
Ames 0.078
ROA 0.007
SkinSen 0.147
Carcinogencity 0.035
EI 0.027
Respiratory 0.163
NR-Aromatase 0.001
Antiviral No
Prediction 0.853472