THIAMINE

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Synonyms
Status
Molecule Category Salt-form
UNII 4ABT0J945J
EPA CompTox DTXSID50220251

Structure

InChI Key JZRWCGZRTZMZEH-UHFFFAOYSA-N
Smiles Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChI
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17ClN4OS
Molecular Weight 300.81
AlogP 0.61
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 75.91
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Auxiliary transport protein
- - 0.122-14.9 - -
Other cytosolic protein
- - - - 40
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - -1.5-40
Lactococcus lactis
- - 0.122-33.9 - -

Cross References

Resources Reference
ChEBI 18385
ChEMBL CHEMBL1547
DrugBank DB00152
DrugCentral 2832
FDA SRS 4ABT0J945J
Human Metabolome Database HMDB0000235
Guide to Pharmacology 4629
KEGG C00378
PDB VIB
PharmGKB PA451652
PubChem 6042
SureChEMBL SCHEMBL10075
ZINC ZINC000000049153
ChEBI 33283
ChEMBL CHEMBL1588
FDA SRS X66NSO3N35
Guide to Pharmacology 4629
PubChem 6042
SureChEMBL SCHEMBL10074
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