Chemoinformaics analysis of beta-D-Fructose 1,6-bisphosphate


Molecular Weight 340.114 nRot 6
Heavy Atom Molecular Weight 326.002 nRig 9
Exact Molecular Weight 339.996 nRing 1
Solubility: LogS -0.037 nHRing 1
Solubility: LogP -3.068 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 0.315
Synth 6.306
Natural Product Likeliness 1.228
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.01
HIA 0.967
CACO-2 -6.254
MDCK 0.00118913
BBB 0.452
PPB 0.07715
VDSS 0.27
FU 0.769015
CYP1A2-inh 0
CYP1A2-sub 0.042
CYP2c19-inh 0.029
CYP2c19-sub 0.031
CYP2c9-inh 0.003
CYP2c9-sub 0.58
CYP2d6-inh 0.029
CYP2d6-sub 0.092
CYP3a4-inh 0.003
CYP3a4-sub 0.001
CL 1.586
T12 0.868
hERG 0.014
Ames 0.047
ROA 0
SkinSen 0.197
Carcinogencity 0.025
EI 0.034
Respiratory 0.188
NR-Aromatase 0
Antiviral No
Prediction 0.707931