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	6-Pentyl-2H-pyran-2-one
	Molecular Formula	C10H14O2
	IUPAC Name*	6-pentylpyran-2-one
	SMILES	CCCCCC1=CC=CC(=O)O1
	InChI	InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
	InChIKey	MAUFTTLGOUBZNA-UHFFFAOYSA-N
	Synonyms	6-Pentyl-2H-pyran-2-one; 27593-23-3; 6-Amyl-alpha-pyrone; 6-pentylpyran-2-one; 6-Pentyl-2-pyrone; 6-Amyl-2-pyrone; 2H-Pyran-2-one, 6-pentyl-; 6-PENTYL-ALPHA-PYRONE; 6-Amyl-A-pyrone; 6-Amyl-.alpha.-pyrone; FEMA No. 3696; 2-Pyrone, 6-pentyl; 6-pentyl-pyran-2-one; 5-Hydroxy-2,4-decadienoic acid delta-lactone; 6-n-pentyl-alpha-pyrone; 8JTW8HL4PJ; CHEBI:66729; NSC-721361; 5-hydroxy-2,4-decadienoic acid gamma-lactone; UNII-8JTW8HL4PJ; 6-pentyl-a-pyrone; EINECS 248-552-3; NSC721361; 6 Amyl Alpha Pyrone; 6-Amyl-alpha -pyrone; 6-Pentyl-alpha -pyrone; 2,4-Decadien-5-olide; 6-N-Amyl alpha -pyrone; 6-Pentyl-.alpha.-pyrone; alpha -Pyrone, 6-pentyl; 6-N-Amyl .alpha.-pyrone; Pyran-2-one, 6-pentyl-; .alpha.-Pyrone, 6-pentyl; DSSTox_CID_27589; DSSTox_RID_82436; DSSTox_GSID_47589; 6-n-pentyl-2h-pyran-2-one; SCHEMBL968257; CHEMBL503899; DTXSID0047589; FEMA 3696; ZINC1663619; Tox21_302570; MFCD00047551; 6-Amyl-alpha-pyrone, >=96%, FG; AKOS015839660; NSC 721361; NCGC00256764-01; AS-58448; NCI60_041518; 5-Hydroxy-2,4-decadienoic acid D-lactone; CAS-27593-23-3; DB-047250; FT-0620947; T70705; 593A233; Q27135350; 5-HYDROXY-2,4-DECADIENOIC ACID .DELTA.-LACTONE; 5-HYDROXY-2,4-DECADIENOIC ACID .DELTA.-LACTONE [FHFI]; 2,4-DECADIENOIC ACID, 5-HYDROXY-3-METHYL-, .DELTA.-LACTONE
	CAS	27593-23-3
	PubChem CID	33960
	ChEMBL ID	CHEMBL503899

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyrans Subclass: Pyranones and derivatives Direct Parent: Pyranones and derivatives	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:	166.22	ALogp:	3.0
HBD:	0	HBA:	2
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.643

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.641	MDCK Permeability:	0.00002310
Pgp-inhibitor:	0.019	Pgp-substrate:	0.118
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.981
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.263	Plasma Protein Binding (PPB):	92.63%
Volume Distribution (VD):	1.613	Fu:	7.67%

ADMET: Metabolism

CYP1A2-inhibitor:	0.98	CYP1A2-substrate:	0.904
CYP2C19-inhibitor:	0.804	CYP2C19-substrate:	0.369
CYP2C9-inhibitor:	0.631	CYP2C9-substrate:	0.857
CYP2D6-inhibitor:	0.038	CYP2D6-substrate:	0.477
CYP3A4-inhibitor:	0.055	CYP3A4-substrate:	0.272

ADMET: Excretion

Clearance (CL):

8.758

Half-life (T1/2):

0.704

ADMET: Toxicity

hERG Blockers:	0.182	Human Hepatotoxicity (H-HT):	0.081
Drug-inuced Liver Injury (DILI):	0.524	AMES Toxicity:	0.117
Rat Oral Acute Toxicity:	0.384	Maximum Recommended Daily Dose:	0.023
Skin Sensitization:	0.332	Carcinogencity:	0.58
Eye Corrosion:	0.955	Eye Irritation:	0.99
Respiratory Toxicity:	0.366

*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
ENC000533		0.575			D0R9EQ		0.275
ENC000534		0.500			D02HXS		0.274
ENC000546		0.463			D01QLH		0.273
ENC004625		0.440			D07UHS		0.263
ENC000861		0.383			D08HQK		0.243
ENC001477		0.354			D0P1FO		0.241
ENC002793		0.345			D0A0FL		0.240
ENC004381		0.339			D09QUQ		0.240
ENC003052		0.339			D0G7DJ		0.239
ENC002237		0.333			D06OIV		0.239

*Note: the compound similarity was calculated by RDKIT.