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	Bis(2-ethylhexyl) sebacate
	Molecular Formula	C26H50O4
	IUPAC Name*	bis(2-ethylhexyl) decanedioate
	SMILES	CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
	InChI	InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3
	InChIKey	VJHINFRRDQUWOJ-UHFFFAOYSA-N
	Synonyms	BIS(2-ETHYLHEXYL) SEBACATE; 122-62-3; Bis(2-ethylhexyl) decanedioate; Bis(2-ethylhexyl)sebacate; Bisoflex; Di(2-ethylhexyl) sebacate; Plexol; Decanedioic acid, bis(2-ethylhexyl) ester; Bisoflex DOS; Edenol 888; Monoplex DOS; Octoil S; Reolube DOS; Staflex DOS; diethylhexyl sebacate; Sebacic acid, bis(2-ethylhexyl) ester; Uniflex dos; 2-Ethylhexyl sebacate; Plexol 201J; Sansocizer DOS; Ergoplast SDO; Reomol DDS; Edenor DEHS; Di-2-ethylhexyl sebacate; Di(2-ethylhexyl)sebacate; PX 438; Sebacic acid bis(2-ethylhexyl) ester; 1-Hexanol, 2-ethyl-, sebacate; NSC 68878; Bis(ethylhexyl) sebacate; DOS; Bis-(2-ethylhexyl)ester kyseliny sebakove; U9LS47Q72Q; Decanedioic acid, 1,10-bis(2-ethylhexyl) ester; NSC-68878; Dioctyl sebacate (VAN); USAF KE-2; Di-2-ethylhexyl isosebacate; CCRIS 6191; HSDB 2898; EINECS 204-558-8; Sebacic acid, di-2-ethylhexyl diester; Isosebacic acid, di-2-ethylhexyl ester; BRN 1806504; UNII-U9LS47Q72Q; Bis(2-ethylhexyl)decanedioate; AI3-09124; Ergoplast SNO; Plasthall DOS; Bis-(2-ethylhexyl)ester kyseliny sebakove [Czech]; Sebacic acid di(2-ethylhexyl) ester; MFCD00009497; Sebacic acid, bis(2-ethylhexyl)ester; BEHS; 1-Hexanol, sebacate; Plexol 201; HALLSTAR DOS; DUB DOS; bis(2_ethylhexyl)sebacate; DSSTox_CID_5055; EC 204-558-8; DSSTox_RID_77644; DSSTox_GSID_25055; SCHEMBL37169; 4-02-00-02083 (Beilstein Handbook Reference); HATCOL 5110; AEC DIETHYLHEXYL SEBACATE; Sebacic acid bis(2-ethylhexyl); CHEMBL3187356; DTXSID7025055; NSC68878; DIETHYLHEXYL SEBACATE [INCI]; Tox21_303439; (+/-)-DIETHYLHEXYL SEBACATE; AKOS015903925; AT25397; Bis(2-ethylhexyl) ester, sebacic acid; DIETHYLHEXYL SEBACATE, (+/-)-; BIS(2-ETHYLHEXYL) SEBACATE [MI]; decanedioic acid bis(2-ethylhexyl) ester; decanedioic acid bis(2_ethylhexyl) ester; NCGC00257416-01; 29590-28-1; CAS-122-62-3; LS-15168; BIS(2-ETHYLHEXYL) SEBACATE [HSDB]; Decanedioic acid, di-(2-ethylhexyl) ester; Bis(2-ethylhexyl) ester, decanedionic acid; DB-041675; CS-0152375; FT-0631704; S0025; WLN: 4Y2 & 1OV8VO1Y4 & 2; SEBACIC ACID BIS (2_ETHYLHEXYL) ESTER; Bis(2-ethylhexyl) sebacate, >=97.0% (GC); Bis(2-ethylhexyl) sebacate, technical grade, 90%; J-004836; Q4387284; Bis(2-ethylhexyl) sebacate, Selectophore(TM), >=97.0%
	CAS	122-62-3
	PubChem CID	31218
	ChEMBL ID	CHEMBL3187356

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acid esters Direct Parent: Fatty 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:	426.7	ALogp:	9.0
HBD:	0	HBA:	4
Rotatable Bonds:	23	Lipinski's rule of five:	Rejected
Polar Surface Area:	52.6	Aromatic Rings:	0
Heavy Atoms:	30	QED Weighted:	0.137

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.744	MDCK Permeability:	0.00001660
Pgp-inhibitor:	0.348	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.977
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.032	Plasma Protein Binding (PPB):	96.53%
Volume Distribution (VD):	1.07	Fu:	1.23%

ADMET: Metabolism

CYP1A2-inhibitor:	0.168	CYP1A2-substrate:	0.182
CYP2C19-inhibitor:	0.362	CYP2C19-substrate:	0.067
CYP2C9-inhibitor:	0.162	CYP2C9-substrate:	0.287
CYP2D6-inhibitor:	0.815	CYP2D6-substrate:	0.054
CYP3A4-inhibitor:	0.739	CYP3A4-substrate:	0.109

ADMET: Excretion

Clearance (CL):

6.528

Half-life (T1/2):

0.35

ADMET: Toxicity

hERG Blockers:	0.31	Human Hepatotoxicity (H-HT):	0.082
Drug-inuced Liver Injury (DILI):	0.039	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.006	Maximum Recommended Daily Dose:	0.362
Skin Sensitization:	0.966	Carcinogencity:	0.07
Eye Corrosion:	0.97	Eye Irritation:	0.708
Respiratory Toxicity:	0.49

*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
ENC000213		0.857			D00MLW		0.600
ENC003079		0.641			D0X4FM		0.559
ENC000601		0.580			D0Z1QC		0.366
ENC003063		0.552			D0T9TJ		0.348
ENC000290		0.500			D07ILQ		0.346
ENC000543		0.494			D0O1PH		0.327
ENC001218		0.471			D00FGR		0.325
ENC001038		0.467			D0G2KD		0.304
ENC003073		0.459			D0Z5SM		0.302
ENC001234		0.455			D05ATI		0.297

*Note: the compound similarity was calculated by RDKIT.