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-Ethylhexan-1-ol
	Molecular Formula	C8H18O
	IUPAC Name*	2-ethylhexan-1-ol
	SMILES	CCCCC(CC)CO
	InChI	InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
	InChIKey	YIWUKEYIRIRTPP-UHFFFAOYSA-N
	Synonyms	2-Ethylhexan-1-ol; 2-Ethylhexanol; 104-76-7; 2-ETHYL-1-HEXANOL; 2-Ethylhexyl alcohol; 1-Hexanol, 2-ethyl-; Ethylhexanol; 2-ETHYL HEXANOL; FEMA No. 3151; xi-2-Ethyl-1-hexanol; XZV7TAA77P; CHEBI:16011; NSC-9300; DSSTox_CID_605; DSSTox_RID_75686; DSSTox_GSID_20605; Alcohol, 2-ethylhexyl; 2-Aethylhexanol; 2-Aethylhexanol [German]; 2-Ethyl-hexan-1-ol; Ethylhexanol, 2-; CAS-104-76-7; CCRIS 2292; HSDB 1118; NSC 9300; EINECS 203-234-3; UNII-XZV7TAA77P; BRN 1719280; AI3-00940; 2-ethyhexanol; 2 Ethylhexanol; 2-ethyl-hexanol; 2-ethyl1-hexanol; 2-ethylhexylalcohol; 2-ethyl 1-hexanol; MFCD00004746; 2-ethyl hexyl alcohol; (+/-)-2-ethylhexanol; EC 203-234-3; SCHEMBL16324; 4-01-00-01783 (Beilstein Handbook Reference); MLS002415694; CHEMBL31637; 2-ETHYLHEXANOL [INCI]; Alcohols,c7-9-iso-,c8-rich; 2-ETHYL HEXANOL [FCC]; DTXSID5020605; 2-Ethyl-1-hexanol, >=99%; FEMA 3151; NSC9300; 2-ETHYL-1-HEXANOL [MI]; HMS2268N10; WLN: Q1Y4 & 2; 2-ETHYL-1-HEXANOL [FHFI]; 2-ETHYL-1-HEXANOL [HSDB]; AMY11009; 2-Ethyl-1-hexanol, >=99.6%; Tox21_202071; Tox21_300019; LMFA05000703; STL453673; 2-Ethyl-1-hexanol, >=99%, FG; 2-ETHYLHEXAN-1-OL [USP-RS]; AKOS000120105; AKOS016843836; (+/-)-2-ETHYL-1-HEXANOL-; 2-Ethyl-1-hexanol, analytical standard; NCGC00091294-01; NCGC00091294-02; NCGC00091294-03; NCGC00254215-01; NCGC00259620-01; LS-13540; SMR000112222; CS-0016002; E0122; FT-0612231; FT-0627437; EN300-19353; C02498; D72516; 2-Ethyl-1-hexanol, puriss., >=99.0% (GC); 2-Ethyl-1-hexanol, SAJ first grade, >=99.0%; Q209388; W-109057; 2-Ethylhexan-1-ol, United States Pharmacopeia (USP) Reference Standard
	CAS	104-76-7
	PubChem CID	7720
	ChEMBL ID	CHEMBL31637

*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:	130.23	ALogp:	3.1
HBD:	1	HBA:	1
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	0
Heavy Atoms:	9	QED Weighted:	0.606

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.159	MDCK Permeability:	0.00002170
Pgp-inhibitor:	0	Pgp-substrate:	0.013
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.98	Plasma Protein Binding (PPB):	74.27%
Volume Distribution (VD):	0.951	Fu:	26.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.717	CYP1A2-substrate:	0.878
CYP2C19-inhibitor:	0.076	CYP2C19-substrate:	0.655
CYP2C9-inhibitor:	0.099	CYP2C9-substrate:	0.295
CYP2D6-inhibitor:	0.17	CYP2D6-substrate:	0.265
CYP3A4-inhibitor:	0.046	CYP3A4-substrate:	0.186

ADMET: Excretion

Clearance (CL):

8.889

Half-life (T1/2):

0.698

ADMET: Toxicity

hERG Blockers:	0.037	Human Hepatotoxicity (H-HT):	0.031
Drug-inuced Liver Injury (DILI):	0.033	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.037	Maximum Recommended Daily Dose:	0.032
Skin Sensitization:	0.467	Carcinogencity:	0.071
Eye Corrosion:	0.949	Eye Irritation:	0.99
Respiratory Toxicity:	0.403

*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
ENC001899		1.000			D0Y3KG		0.316
ENC000211		0.514			D08QME		0.292
ENC000398		0.500			D0X4FM		0.253
ENC000212		0.475			D01QLH		0.243
ENC000306		0.471			D0HR8Z		0.208
ENC001126		0.462			D0O3AB		0.208
ENC000506		0.455			D03LGY		0.203
ENC001248		0.439			D08SJZ		0.200
ENC001235		0.435			D00AMQ		0.200
ENC000903		0.429			D0CT4D		0.185

*Note: the compound similarity was calculated by RDKIT.