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-Ethylhexanoic acid
	Molecular Formula	C8H16O2
	IUPAC Name*	2-ethylhexanoic acid
	SMILES	CCCCC(CC)C(=O)O
	InChI	InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
	InChIKey	OBETXYAYXDNJHR-UHFFFAOYSA-N
	Synonyms	2-ETHYLHEXANOIC ACID; 149-57-5; 2-Ethylcaproic acid; Hexanoic acid, 2-ethyl-; Ethylhexanoic acid; Ethylhexoic acid; 2-Ethylhexoic acid; Butylethylacetic acid; 2-Butylbutanoic acid; 3-Heptanecarboxylic acid; Ethyl hexanoic acid; 2-ethyl-hexoic acid; 2-ethyl hexanoic acid; alpha-Ethylcaproic acid; 2-ethyl-hexanoic acid; Ethyl hexanoic acid, 2-; 2 ETHYL HEXANOIC ACID; alpha-ethyl caproic acid; .alpha.-Ethylcaproic acid; 2-Ethyl-1-hexanoic acid; (+/-)-2-ETHYLHEXANOIC ACID; 01MU2J7VVZ; 2-ETHYL HEXOIC ACID,AR; 61788-37-2; CHEBI:89058; NSC-8881; 2-ethylhexanoicacid; DSSTox_CID_5293; 2-Ethylhexansaeure; DSSTox_RID_77730; DSSTox_GSID_25293; 2-Ethylhexanoic acid, >=99%; 2-Ethylhexanoic acid, analytical standard; CAS-149-57-5; CCRIS 3348; HSDB 5649; Kyselina 2-ethylkapronova [Czech]; NSC 8881; Kyselina 2-ethylkapronova; EINECS 205-743-6; UNII-01MU2J7VVZ; Kyselina heptan-3-karboxylova [Czech]; BRN 1750468; Kyselina heptan-3-karboxylova; AI3-01371; Hexanoic acid, 2-ethyl-, (-)-; EINECS 262-971-9; MFCD00002675; 2-Ethylcapronic acid; 2-Ethyl-Hexonic acid; alpha-Ethylhexanoic acid; .alpha.-Ethylhexanoic acid; EC 205-743-6; SCHEMBL25800; 2-Ethylhexanoic acid, 99%; MLS002415695; CHEMBL1162485; DTXSID9025293; WLN: QVY4 & 2; NSC8881; HMS2267F21; STR05759; 2-ETHYLHEXANOIC ACID [HSDB]; Tox21_201406; Tox21_300108; LMFA01020087; AKOS009031416; AT29893; CS-W016381; SB44987; SB44994; Hexanoic acid,2-ethyl-, tridecyl ester; NCGC00091324-01; NCGC00091324-02; NCGC00091324-03; NCGC00253985-01; NCGC00258957-01; SMR001252268; E0120; FT-0612273; FT-0654390; EN300-20410; Q209384; W-109079; F0001-0703; Z104478072; 18FEB650-7573-4EA0-B0CD-9D8BED766547; 2-Ethylhexanoic acid, Pharmaceutical Secondary Standard; Certified Reference Material
	CAS	149-57-5
	PubChem CID	8697
	ChEMBL ID	CHEMBL1162485

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acids and conjugate Direct Parent: Medium-chain fatty acids	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:	144.21	ALogp:	2.6
HBD:	1	HBA:	2
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	10	QED Weighted:	0.644

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.443	MDCK Permeability:	0.00002870
Pgp-inhibitor:	0.001	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.022

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.959	Plasma Protein Binding (PPB):	80.97%
Volume Distribution (VD):	0.376	Fu:	16.17%

ADMET: Metabolism

CYP1A2-inhibitor:	0.059	CYP1A2-substrate:	0.771
CYP2C19-inhibitor:	0.027	CYP2C19-substrate:	0.813
CYP2C9-inhibitor:	0.029	CYP2C9-substrate:	0.938
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.226
CYP3A4-inhibitor:	0.007	CYP3A4-substrate:	0.06

ADMET: Excretion

Clearance (CL):

3.657

Half-life (T1/2):

0.789

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.106
Drug-inuced Liver Injury (DILI):	0.03	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.063	Maximum Recommended Daily Dose:	0.019
Skin Sensitization:	0.221	Carcinogencity:	0.131
Eye Corrosion:	0.98	Eye Irritation:	0.991
Respiratory Toxicity:	0.404

*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
ENC000833		0.618			D0Y3KG		0.576
ENC000652		0.568			D03LGY		0.317
ENC000550		0.531			D01OPV		0.289
ENC002444		0.526			D03CHT		0.279
ENC001899		0.471			D0A5JP		0.273
ENC000220		0.471			D0F5DO		0.267
ENC000889		0.459			D01QLH		0.263
ENC000890		0.459			D09PUL		0.258
ENC000211		0.450			D0EP8X		0.257
ENC000398		0.429			D00WUF		0.256

*Note: the compound similarity was calculated by RDKIT.