EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Isosorbide
	Molecular Formula	C6H10O4
	IUPAC Name*	(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
	SMILES	C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O
	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
	InChIKey	KLDXJTOLSGUMSJ-JGWLITMVSA-N
	Synonyms	isosorbide; 652-67-5; Isobide; Devicoran; Hydronol; Ismotic; 1,4:3,6-Dianhydro-D-glucitol; Sorbid; (3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol; (+)-D-Isosorbide; Vascardin dinitrate; Dianhydro-D-glucitol; D-Glucitol, 1,4:3,6-dianhydro-; 1,4-Dianhydrosorbitol; AT-101; 1,4:3,6-Dianhydro-D-sorbitol; 1,4:3,6-Dianhydrosorbitol; D-Isosorbide; (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol; NSC-40725; WXR179L51S; Sorbitol, 1,4:3,6-dianhydro-; NSC40725; D-1,4:3,6-Dianhydroglucitol; NCGC00160508-01; Isosorbide 100 microg/mL in Acetonitrile; Glucitol, 1,4:3,6-dianhydro-, D-; DSSTox_CID_26196; DSSTox_RID_81427; DSSTox_GSID_46196; Hydronol (VAN); Isosorbida; Isosorbidum; Isosorbidum [INN-Latin]; Isosorbida [INN-Spanish]; CAS-652-67-5; HSDB 3105; EINECS 211-492-3; NSC 40725; BRN 0080510; UNII-WXR179L51S; Ismotic (TN); Isobide (TN); MFCD00064827; Isosorbide [USAN:USP:INN:BAN:JAN]; 1,6-Dianhydrosorbitol; ISOSORBIDE [MI]; ISOSORBIDE [INN]; ISOSORBIDE [JAN]; ISOSORBIDE [HSDB]; ISOSORBIDE [INCI]; ISOSORBIDE [USAN]; ISOSORBIDE [VANDF]; 1,6-Dianhydro-D-glucitol; 1,6-Dianhydro-D-sorbitol; EC 211-492-3; ISOSORBIDE [MART.]; ISOSORBIDE [USP-RS]; ISOSORBIDE [WHO-DD]; Dianhydro-D-glucitol, 98%; SCHEMBL15495; 1,4:3,6-Dianhydroglucitol; 5-19-03-00201 (Beilstein Handbook Reference); BIDD:GT0695; 1,4; 3,6-dianhydrosorbitol; CHEBI:6060; Isosorbide (JP17/USP/INN); D-Glucitol,4:3,6-dianhydro-; CHEMBL1200660; DTXSID5046196; ISOSORBIDE [ORANGE BOOK]; 1.4:3.6-dianhydro-D-glucitol; 1.4;3.6-dianhydro-D-glucitol; ISOSORBIDE [USP IMPURITY]; Glucitol,4:3,6-dianhydro-, D-; HY-B1469; Tox21_111861; BBL029591; s4204; STK801813; ZINC18284778; AKOS005622709; Tox21_111861_1; CCG-266173; CS-5157; DB09401; SMP1_000177; NCGC00160508-02; NCGC00160508-03; AS-14140; I0407; D00347; EN300-170910; AB01566931_01; Q1243800; Z1216815730; A912284D-27E1-4FB0-91B8-86C8AB905297; WURCS=2.0/1,1,0/[h2122h_1-4_3-6]/1/; D-Sorbitol, {1,4:3,6-dianhydro(furo[3,2-b]furan-3,6-diol,} hexahydro-); D-Sorbitol,4:3,6-dianhydro(furo[3,2-b]furan-3,6-diol, hexahydro-)
	CAS	652-67-5
	PubChem CID	12597
	ChEMBL ID	CHEMBL1200660

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Furofurans Subclass: Isosorbides Direct Parent: Isosorbides	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	146.14	ALogp:	-1.4
HBD:	2	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	58.9	Aromatic Rings:	2
Heavy Atoms:	10	QED Weighted:	0.462

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.09	MDCK Permeability:	0.00007460
Pgp-inhibitor:	0	Pgp-substrate:	0.969
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.188
30% Bioavailability (F30%):	0.276

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.393	Plasma Protein Binding (PPB):	13.20%
Volume Distribution (VD):	1.388	Fu:	85.80%

ADMET: Metabolism

CYP1A2-inhibitor:	0.03	CYP1A2-substrate:	0.103
CYP2C19-inhibitor:	0.031	CYP2C19-substrate:	0.416
CYP2C9-inhibitor:	0.007	CYP2C9-substrate:	0.058
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.238
CYP3A4-inhibitor:	0.011	CYP3A4-substrate:	0.07

ADMET: Excretion

Clearance (CL):

2.413

Half-life (T1/2):

0.663

ADMET: Toxicity

hERG Blockers:	0.102	Human Hepatotoxicity (H-HT):	0.689
Drug-inuced Liver Injury (DILI):	0.09	AMES Toxicity:	0.136
Rat Oral Acute Toxicity:	0.652	Maximum Recommended Daily Dose:	0.058
Skin Sensitization:	0.658	Carcinogencity:	0.183
Eye Corrosion:	0.521	Eye Irritation:	0.834
Respiratory Toxicity:	0.778

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC003056		0.366			D0YS7D		0.524
ENC001251		0.326			D07HZY		0.350
ENC001252		0.286			D0I1SK		0.286
ENC000767		0.283			D0Z4EI		0.239
ENC001003		0.259			D0MU9L		0.213
ENC003037		0.245			D0D0ZD		0.182
ENC000927		0.217			D0H2RI		0.180
ENC000928		0.217			D0H3KI		0.180
ENC003431		0.213			D07NSU		0.180
ENC005293		0.213			D0F8CM		0.178

*Note: the compound similarity was calculated by RDKIT.