Chemoinformaics analysis of Threono-1,4-Lactone


Molecular Weight 262.454 nRot 4
Heavy Atom Molecular Weight 240.278 nRig 6
Exact Molecular Weight 262.106 nRing 1
Solubility: LogS -5.023 nHRing 1
Solubility: LogP 3.13 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 45.6374
nHD 0 BPOL 59.0266
QED 0.574
Synth 4.043
Natural Product Likeliness 0.852
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.006
HIA 0.115
CACO-2 -5.7
MDCK 0.000518299
BBB 0.018
PPB 0.964923
VDSS 1.573
FU 0.114621
CYP1A2-inh 0.581
CYP1A2-sub 0.956
CYP2c19-inh 0.119
CYP2c19-sub 0.849
CYP2c9-inh 0.018
CYP2c9-sub 0.08
CYP2d6-inh 0.032
CYP2d6-sub 0.683
CYP3a4-inh 0.016
CYP3a4-sub 0.248
CL 2.558
T12 0.588
hERG 0.265
Ames 0.104
ROA 0.003
SkinSen 0.935
Carcinogencity 0.136
EI 0.944
Respiratory 0.817
NR-Aromatase 0.033
Antiviral No
Prediction 0.82099