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	Erucamide
	Molecular Formula	C22H43NO
	IUPAC Name*	(Z)-docos-13-enamide
	SMILES	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N
	InChI	InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-
	InChIKey	UAUDZVJPLUQNMU-KTKRTIGZSA-N
	Synonyms	ERUCAMIDE; (Z)-Docos-13-enamide; 112-84-5; Erucylamide; Erucyl amide; Erucic acid amide; cis-13-Docosenamide; cis-13-Docosenoamide; 13-Docosenamide, (13Z)-; 13-Docosenamide, (Z)-; erucilamide; (Z)-13-Docosenamide; Adogen 58; plastic additive 13; 13Z-Docosenamide; (13Z)-docos-13-enamide; (13Z)-docosenamide; (13Z)-13-Docosenamide; 0V89VY25BN; CHEMBL1232565; Unislip 1753; erucic amide; Erucoyl amide; Crodamide E; Kemamide E; Armid E; HSDB 5577; EINECS 204-009-2; UNII-0V89VY25BN; Euracamide; Petrac eramide; Plastic additive 21; Erucamide; erucylamide; 13-Docosenamide, cis-; ERUCAMIDE [HSDB]; ERUCAMIDE [INCI]; EC 204-009-2; SCHEMBL15126; Erucamide, analytical standard; (13Z)-13-Docosenamide #; ERUCAMIDE (ERUCYLAMIDE); DTXSID4026929; CHEBI:142245; HMS3649L13; BDBM50463965; LMFA08010028; MFCD00882379; ZINC14232715; AKOS016009791; PLASTIC ADDITIVE 13 [USP-RS]; AS-75453; D1008; A802673; SR-01000946673; SR-01000946673-1; W-108637; Q27231146; Plastic additive 13, United States Pharmacopeia (USP) Reference Standard
	CAS	112-84-5
	PubChem CID	5365371
	ChEMBL ID	CHEMBL1232565

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty amides Direct Parent: Fatty amides	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:	337.6	ALogp:	8.8
HBD:	1	HBA:	1
Rotatable Bonds:	19	Lipinski's rule of five:	Rejected
Polar Surface Area:	43.1	Aromatic Rings:	0
Heavy Atoms:	24	QED Weighted:	0.2

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.041	MDCK Permeability:	0.00002410
Pgp-inhibitor:	0	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.938
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.018	Plasma Protein Binding (PPB):	99.38%
Volume Distribution (VD):	2.407	Fu:	0.73%

ADMET: Metabolism

CYP1A2-inhibitor:	0.122	CYP1A2-substrate:	0.19
CYP2C19-inhibitor:	0.278	CYP2C19-substrate:	0.051
CYP2C9-inhibitor:	0.101	CYP2C9-substrate:	0.944
CYP2D6-inhibitor:	0.342	CYP2D6-substrate:	0.277
CYP3A4-inhibitor:	0.35	CYP3A4-substrate:	0.029

ADMET: Excretion

Clearance (CL):

4.099

Half-life (T1/2):

0.268

ADMET: Toxicity

hERG Blockers:	0.653	Human Hepatotoxicity (H-HT):	0.034
Drug-inuced Liver Injury (DILI):	0.034	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.015	Maximum Recommended Daily Dose:	0.021
Skin Sensitization:	0.96	Carcinogencity:	0.042
Eye Corrosion:	0.034	Eye Irritation:	0.665
Respiratory Toxicity:	0.425

*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
ENC001553		0.865			D0O1PH		0.688
ENC001678		0.831			D07ILQ		0.593
ENC001646		0.826			D00AOJ		0.528
ENC001602		0.826			D00FGR		0.469
ENC001593		0.784			D0O1TC		0.467
ENC000608		0.775			D0Z5SM		0.464
ENC001708		0.766			D0OR6A		0.415
ENC001689		0.757			D0UE9X		0.400
ENC001627		0.753			D05ATI		0.398
ENC002275		0.753			D00STJ		0.397

*Note: the compound similarity was calculated by RDKIT.