Chemoinformaics analysis of alpha-D-Glucose 1,6-bisphosphate


Molecular Weight 340.114 nRot 5
Heavy Atom Molecular Weight 326.002 nRig 10
Exact Molecular Weight 339.996 nRing 1
Solubility: LogS -0.039 nHRing 1
Solubility: LogP -3.352 No. of Aliphatic Rings 1
Acid Count 4 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 12 No. of Arom Bond 0
nHA 8 APOL 36.2391
nHD 7 BPOL 36.6689
QED 0.326
Synth 6.012
Natural Product Likeliness 1.245
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.028
HIA 0.962
CACO-2 -6.29
MDCK 0.000557093
BBB 0.411
PPB 0.0791466
VDSS 0.254
FU 0.74798
CYP1A2-inh 0.001
CYP1A2-sub 0.018
CYP2c19-inh 0.035
CYP2c19-sub 0.031
CYP2c9-inh 0.001
CYP2c9-sub 0.86
CYP2d6-inh 0.03
CYP2d6-sub 0.09
CYP3a4-inh 0.003
CYP3a4-sub 0.001
CL 1.406
T12 0.865
hERG 0.011
Ames 0.039
ROA 0.001
SkinSen 0.15
Carcinogencity 0.033
EI 0.036
Respiratory 0.157
NR-Aromatase 0
Antiviral No
Prediction 0.769709