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	5-(1-Hydroxyhexyl)oxolan-2-one
	Molecular Formula	C10H18O3
	IUPAC Name*	5-(1-hydroxyhexyl)oxolan-2-one
	SMILES	CCCCCC(C1CCC(=O)O1)O
	InChI	InChI=1S/C10H18O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h8-9,11H,2-7H2,1H3
	InChIKey	WPWMAIDTZPLUGB-UHFFFAOYSA-N
	Synonyms	87877-77-8; 5-(1-hydroxyhexyl)oxolan-2-one; 5-(1-Hydroxyhexyl)dihydro-2(3H)-furanone; 5-(1-hydroxyhexyl)dihydrofuran-2(3H)-one; 4,5-Ddal; 4,5-Dihydroxy-n-decanoic acid-4-lactone; 5-hydroxy-4-decanolide; Tetrahydrofuran-2-one, 5-[1-hydroxyhexyl]-; SCHEMBL6859191; DTXSID401007829; 5-(-1-hydroxyhexyl)dihydrofuran-2(3H)-one; 5-(1-Hydroxyhexyl)dihydro-2(3H)-furanone #; 2(3H)-Furanone, dihydro-5-(1-hydroxyhexyl)-; 4,5-Dihydro-5-(1-hydroxyhexyl)-2(3H)-furanone
	CAS	87877-77-8
	PubChem CID	137364
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty alcohols Direct Parent: Fatty alcohols	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:	186.25	ALogp:	2.0
HBD:	1	HBA:	3
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	46.5	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.529

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.519	MDCK Permeability:	0.00004830
Pgp-inhibitor:	0.183	Pgp-substrate:	0.128
Human Intestinal Absorption (HIA):	0.016	20% Bioavailability (F20%):	0.031
30% Bioavailability (F30%):	0.726

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.858	Plasma Protein Binding (PPB):	70.19%
Volume Distribution (VD):	0.792	Fu:	35.88%

ADMET: Metabolism

CYP1A2-inhibitor:	0.055	CYP1A2-substrate:	0.211
CYP2C19-inhibitor:	0.028	CYP2C19-substrate:	0.437
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.856
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.246
CYP3A4-inhibitor:	0.065	CYP3A4-substrate:	0.232

ADMET: Excretion

Clearance (CL):

10.95

Half-life (T1/2):

0.831

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.079
Drug-inuced Liver Injury (DILI):	0.132	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.029	Maximum Recommended Daily Dose:	0.089
Skin Sensitization:	0.548	Carcinogencity:	0.34
Eye Corrosion:	0.032	Eye Irritation:	0.348
Respiratory Toxicity:	0.071

*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
ENC005927		0.533			D0V0IX		0.277
ENC002643		0.533			D01QLH		0.261
ENC002146		0.533			D0I4DQ		0.250
ENC002090		0.469			D03ZJE		0.250
ENC003134		0.469			D06FEA		0.250
ENC002691		0.448			D0L7AS		0.236
ENC005467		0.448			D0P1FO		0.235
ENC005892		0.448			D01WUA		0.223
ENC005857		0.426			D0O1UZ		0.222
ENC000980		0.426			D0XN8C		0.218

*Note: the compound similarity was calculated by RDKIT.