EcoDrugPlus


Trade Names	ISMOTIC
Synonyms	1,4:3,6-dianhydro-d-glucitol AT-101 D-glucitol, 1,4:3,6-dianhydro- Ismotic Isobide Isosorbide NSC-40725
Status
Molecule Category	Free-form
UNII	WXR179L51S
EPA CompTox	DTXSID5046196

Trade Names

ISMOTIC

Synonyms

1,4:3,6-dianhydro-d-glucitol

AT-101

D-glucitol, 1,4:3,6-dianhydro-

Ismotic

Isobide

Isosorbide

NSC-40725

Status

Molecule Category

Free-form

UNII

WXR179L51S

EPA CompTox

DTXSID5046196


InChI Key	KLDXJTOLSGUMSJ-JGWLITMVSA-N
Smiles	O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChI	InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1

InChI Key

KLDXJTOLSGUMSJ-JGWLITMVSA-N

Smiles

O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O

InChI

InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1

Property Name	Value
Molecular Formula	C6H10O4
Molecular Weight	146.14
AlogP	-1.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	58.92
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H10O4

Molecular Weight

146.14

AlogP

-1.49

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

58.92

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

10.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Oryctolagus cuniculus	-	-	-	-	6.94

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Oryctolagus cuniculus

6.94

Resources	Reference
ChEBI	6060
ChEMBL	CHEMBL1200660
DrugBank	DB09401
DrugCentral	1501
FDA SRS	WXR179L51S
PubChem	12597
SureChEMBL	SCHEMBL15495
ZINC	ZINC000018284778

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ISOSORBIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References