Chemoinformaics analysis of d-Gluco-l-glycero-3-octulose


Molecular Weight 240.208 nRot 7
Heavy Atom Molecular Weight 224.08 nRig 1
Exact Molecular Weight 240.085 nRing 0
Solubility: LogS 0.295 nHRing 0
Solubility: LogP -2.736 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 30.4447
nHD 7 BPOL 16.9193
QED 0.234
Synth 4.107
Natural Product Likeliness 1.656
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.677
HIA 0.565
CACO-2 -5.463
MDCK 0.000961658
BBB 0.533
PPB 0.142634
VDSS 0.507
FU 0.675041
CYP1A2-inh 0.007
CYP1A2-sub 0.015
CYP2c19-inh 0.005
CYP2c19-sub 0.047
CYP2c9-inh 0
CYP2c9-sub 0.073
CYP2d6-inh 0
CYP2d6-sub 0.081
CYP3a4-inh 0.002
CYP3a4-sub 0.003
CL 1.21
T12 0.803
hERG 0.092
Ames 0.048
ROA 0.008
SkinSen 0.047
Carcinogencity 0.001
EI 0.018
Respiratory 0.02
NR-Aromatase 0.003
Antiviral No
Prediction 0.84485