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	1-Octen-3-yl acetate
	Molecular Formula	C10H18O2
	IUPAC Name*	oct-1-en-3-yl acetate
	SMILES	CCCCCC(C=C)OC(=O)C
	InChI	InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
	InChIKey	DOJDQRFOTHOBEK-UHFFFAOYSA-N
	Synonyms	1-Octen-3-yl acetate; Oct-1-en-3-yl acetate; 2442-10-6; 1-OCTEN-3-OL, ACETATE; 1-Pentylallyl acetate; Amyl vinyl carbinol acetate; 3-Acetoxy-1-octene; Octenyl acetate; 3-Acetoxyoctene; Amyl vinyl carbinyl acetate; Amyl crotonyl acetate; Pentyl crotonyl acetate; 1-Octen-3-ol, 3-acetate; Pentyl vinyl carbinol acetate; FEMA No. 3582; 1-Octenyl-3-acetate; 2PZ32LCA02; MFCD00036568; 2242-10-6; 3-Acetoxy octene; 1-vinylhexyl acetate; EINECS 219-474-7; Octen-3-yl acetate; BRN 1722392; 1-Octen-3-yl-acetate; AI3-34394; oct-1-en-3-yl ethanoate; UNII-2PZ32LCA02; SCHEMBL111270; 1-OCTENE-3-OL ACETATE; DTXSID9051903; Acetic acid 1-octen-3-yl ester; CHEBI:180237; acetic acid oct-1-en-3-yl ester; CAA44210; 1-OCTEN-3-YL ACETATE [FCC]; AKOS015843186; 1-OCTEN-3-YL ACETATE [FHFI]; AM84828; BS-16234; SY015801; CS-0152332; FT-0653201; FT-0655261; O0559; 1-Octen-3-yl acetate, >=97%, FCC, FG; D71009; 4-02-00-00192 (Beilstein Handbook Reference); 442O106; A816187; A817295; W-107318; Q15927659
	CAS	2442-10-6
	PubChem CID	17121
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Carboxylic acid derivativ Direct Parent: Carboxylic acid esters	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:	170.25	ALogp:	3.1
HBD:	0	HBA:	2
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	12	QED Weighted:	0.346

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.42	MDCK Permeability:	0.00003080
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.331

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.999	Plasma Protein Binding (PPB):	83.81%
Volume Distribution (VD):	1.159	Fu:	28.23%

ADMET: Metabolism

CYP1A2-inhibitor:	0.514	CYP1A2-substrate:	0.488
CYP2C19-inhibitor:	0.167	CYP2C19-substrate:	0.871
CYP2C9-inhibitor:	0.103	CYP2C9-substrate:	0.841
CYP2D6-inhibitor:	0.015	CYP2D6-substrate:	0.491
CYP3A4-inhibitor:	0.251	CYP3A4-substrate:	0.317

ADMET: Excretion

Clearance (CL):

3.258

Half-life (T1/2):

0.687

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.131
Drug-inuced Liver Injury (DILI):	0.17	AMES Toxicity:	0.213
Rat Oral Acute Toxicity:	0.103	Maximum Recommended Daily Dose:	0.405
Skin Sensitization:	0.337	Carcinogencity:	0.408
Eye Corrosion:	0.335	Eye Irritation:	0.839
Respiratory Toxicity:	0.724

*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
ENC000849		0.487			D0ZK8H		0.333
ENC001211		0.475			D01QLH		0.317
ENC000529		0.474			D0Y3KG		0.289
ENC000250		0.432			D04MWJ		0.255
ENC002444		0.422			D0AY9Q		0.254
ENC000652		0.422			D0R3QY		0.250
ENC000254		0.400			D0Q6DX		0.224
ENC000235		0.400			D06FEA		0.217
ENC000212		0.396			D0I4DQ		0.217
ENC000602		0.395			D0Z5BC		0.214

*Note: the compound similarity was calculated by RDKIT.