METHYLINOSITOL

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Synonyms
Status
Molecule Category Free-form
UNII TF9HZN9T0M
EPA CompTox DTXSID50883108

Structure

InChI Key DSCFFEYYQKSRSV-KLJZZCKASA-N
Smiles CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChI
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O6
Molecular Weight 194.18
AlogP -3.18
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 110.38
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 13.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 16.5

Cross References

Resources Reference
ChEBI 28548
ChEMBL CHEMBL493737
DrugBank DB12969
FDA SRS TF9HZN9T0M
Human Metabolome Database HMDB0034219
KEGG C03844
SureChEMBL SCHEMBL464884
ZINC ZINC000100016113
CONTENTS