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	2-Ethylhexyl acetate
	Molecular Formula	C10H20O2
	IUPAC Name*	2-ethylhexyl acetate
	SMILES	CCCCC(CC)COC(=O)C
	InChI	InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3
	InChIKey	WOYWLLHHWAMFCB-UHFFFAOYSA-N
	Synonyms	2-ETHYLHEXYL ACETATE; 103-09-3; Acetic acid, 2-ethylhexyl ester; 2-Ethyl-1-hexanol acetate; 2-Ethylhexyl ethanoate; 2-Ethyl-1-hexyl acetate; 2-Ethylhexanyl acetate; Acetic Acid 2-Ethylhexyl Ester; 2-Ethylhexylester kyseliny octove; .beta.-ethylhexyl acetate; ethylhexyl acetate; NSC 8897; 2C7K8OA8SB; CHEBI:87392; NSC-8897; DSSTox_CID_6694; DSSTox_RID_78185; DSSTox_GSID_26694; beta-Ethylhexyl acetate; FEMA Number 2806; Acetic acid alpha-ethylhexyl ester; CAS-103-09-3; 1219802-70-6; HSDB 2668; EINECS 203-079-1; UNII-2C7K8OA8SB; BRN 1758321; 2-Ethylhexylester kyseliny octove [Czech]; AI3-07924; 2EH Acetate; Ethyl(2)-hexyl acetate; Acetic acid 2-ethylhexyl; EC 203-079-1; OCTYL ACETATE [MI]; 2-Ethylhexyl acetate, 99%; 4-02-00-00166 (Beilstein Handbook Reference); SCHEMBL146937; Acetic acid-2-ethylhexyl ester; 2-Ethylhexyl acetate, >=99%; CHEMBL1879713; DTXSID8026694; ETHYLHEXYL ACETATE [INCI]; NSC8897; WLN: 4Y2 & 1OV1; (+/-)-ETHYLHEXYL ACETATE; 2-ETHYLHEXYL ACETATE [HSDB]; Tox21_201992; Tox21_303318; Acetic acid .alpha.-ethylhexyl ester; MFCD00027249; AKOS015915370; ETHYLHEXYL ACETATE, (+/-)-; (+/-)-2-Ethylhexyl-[d17] Acetate; CS-W016020; 1-HEXANOL, 2-ETHYL-, ACETATE; NCGC00164202-01; NCGC00164202-02; NCGC00257097-01; NCGC00259541-01; BS-14180; DB-040415; A0031; FT-0612278; A800676; Q5656537; W-108856; 2eh acetate, 2-ethylhexyl, Octyl acetate, 2-Octylacetate
	CAS	103-09-3
	PubChem CID	7635
	ChEMBL ID	CHEMBL1879713

*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:	172.26	ALogp:	3.2
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:	0.573

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.333	MDCK Permeability:	0.00002500
Pgp-inhibitor:	0.013	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.816
30% Bioavailability (F30%):	0.725

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.988	Plasma Protein Binding (PPB):	73.84%
Volume Distribution (VD):	1.162	Fu:	26.66%

ADMET: Metabolism

CYP1A2-inhibitor:	0.899	CYP1A2-substrate:	0.362
CYP2C19-inhibitor:	0.23	CYP2C19-substrate:	0.69
CYP2C9-inhibitor:	0.221	CYP2C9-substrate:	0.226
CYP2D6-inhibitor:	0.42	CYP2D6-substrate:	0.186
CYP3A4-inhibitor:	0.153	CYP3A4-substrate:	0.231

ADMET: Excretion

Clearance (CL):

5.235

Half-life (T1/2):

0.624

ADMET: Toxicity

hERG Blockers:	0.047	Human Hepatotoxicity (H-HT):	0.032
Drug-inuced Liver Injury (DILI):	0.079	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.022	Maximum Recommended Daily Dose:	0.043
Skin Sensitization:	0.823	Carcinogencity:	0.313
Eye Corrosion:	0.973	Eye Irritation:	0.985
Respiratory Toxicity:	0.62

*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
ENC000212		0.675			D0X4FM		0.354
ENC000220		0.514			D0ZK8H		0.333
ENC001899		0.514			D0Y3KG		0.318
ENC000543		0.500			D0Q9HF		0.295
ENC000833		0.488			D0Q6DX		0.291
ENC000849		0.487			D0VT8P		0.263
ENC000416		0.486			D01QLH		0.256
ENC000602		0.472			D0AY9Q		0.254
ENC002444		0.455			D08HQK		0.250
ENC000306		0.450			D0H2SY		0.240

*Note: the compound similarity was calculated by RDKIT.