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	Tetraethylenepentamine
	Molecular Formula	C8H23N5
	IUPAC Name*	N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
	SMILES	C(CNCCNCCNCCN)N
	InChI	InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2
	InChIKey	FAGUFWYHJQFNRV-UHFFFAOYSA-N
	Synonyms	TETRAETHYLENEPENTAMINE; 112-57-2; Tetren; 1,4,7,10,13-Pentaazatridecane; Tetraethylene pentamine; Tetraethylpentylamine; 1,11-Diamino-3,6,9-triazaundecane; 3,6,9-Triazaundecamethylenediamine; DEH 26; 3,6,9-Triazaundecane-1,11-diamine; Tetrene; NSC 88603; 1,2-Ethanediamine, N-(2-aminoethyl)-N'-[2-[(2-aminoethyl)amino]ethyl]-; 26913-06-4; YZD1C9KQ28; CHEBI:49798; N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine; 1,2-Ethanediamine, N-(2-aminoethyl)-N'-(2-((2-aminoethyl)amino)ethyl)-; N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine; NSC-88603; NCGC00090964-02; (2-aminoethyl)[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amine; DSSTox_CID_6108; DSSTox_RID_78020; DSSTox_GSID_26108; TETRAEN; 1,2-Ethanediamine, N1-(2-aminoethyl)-N2-(2-((2-aminoethyl)amino)ethyl)-; 1,2-Ethanediamine, N1-(2-aminoethyl)-N2-[2-[(2-aminoethyl)amino]ethyl]-; n-(2-aminoethyl)-n'-(2-((2-aminoethyl)amino)ethyl)-1,2-ethanediamine; Ancamine TEPA; CAS-112-57-2; PAW; CCRIS 6275; HSDB 5171; EINECS 203-986-2; UN2320; UNII-YZD1C9KQ28; BRN 0506966; AI3-10049; Tetraethylenpentamine; MFCD00008168; Texlin 400; tetraethylene pentaamine; 1,6,9-triazaundecane; INSULCURE 9; N-(2-Aminoethyl)-N-(2-((2-aminoethyl)amino)ethyl-1,2-ethanediamine); Tetraethylenepentamine, CP; Tetraethylenepentamine [UN2320] [Corrosive]; NCIOpen2_001402; SCHEMBL15797; WLN: Z2M2M2M2Z; 4-04-00-01244 (Beilstein Handbook Reference); MLS000028888; BIDD:ER0305; CHEMBL138297; 1,7,10,13-Pentaazatridecane; DTXSID7026108; 3,9-Triazaundecane-1,11-diamine; NSC88603; TETRAETHYLENEPENTAMINE [HSDB]; Tox21_111047; Tox21_200669; D.E.H. 26; STL453738; TH 160; ZINC19363537; AKOS015894482; Tetraethylenepentamine, technical grade; Tox21_111047_1; UN 2320; NCGC00090964-01; NCGC00090964-03; NCGC00090964-04; NCGC00258223-01; SMR000059212; FT-0657261; T0098; 3,6,9-TRIAZA-1,11-DIAMINOUNDECANE; BIS(2-(2-AMINOETHYLAMINO)ETHYL)AMINE; EN300-268351; Tetraethylenepentamine [UN2320] [Corrosive]; AB00375928_03; SR-01000944425; T-11509; J-503958; SR-01000944425-1; BRD-K41298358-395-01-8; Q15974770; 1, N-(2-aminoethyl)-N'-[2-[(2-aminoethyl)amino]ethyl]-; N1-(2-aminoethyl)-N2-(2-(2-aminoethylamino)ethyl)ethane-1,2-diamine; N1-{2-[2-(2-AMINO-ETHYLAMINO)-ETHYLAMINO]-ETHYL}-ETHANE-1,2-DIAMINE
	CAS	112-57-2
	PubChem CID	8197
	ChEMBL ID	CHEMBL138297

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic nitrogen compound Class: Organonitrogen compounds Subclass: Amines Direct Parent: Dialkylamines	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:	189.3	ALogp:	-2.9
HBD:	5	HBA:	5
Rotatable Bonds:	10	Lipinski's rule of five:	Accepted
Polar Surface Area:	88.1	Aromatic Rings:	0
Heavy Atoms:	13	QED Weighted:	0.264

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.269	MDCK Permeability:	0.00000346
Pgp-inhibitor:	0.081	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.126	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.05	Plasma Protein Binding (PPB):	42.85%
Volume Distribution (VD):	0.32	Fu:	63.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.018
CYP2C19-inhibitor:	0.011	CYP2C19-substrate:	0.122
CYP2C9-inhibitor:	0	CYP2C9-substrate:	0.03
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.612
CYP3A4-inhibitor:	0.001	CYP3A4-substrate:	0.194

ADMET: Excretion

Clearance (CL):

4.422

Half-life (T1/2):

0.276

ADMET: Toxicity

hERG Blockers:	0.022	Human Hepatotoxicity (H-HT):	0.187
Drug-inuced Liver Injury (DILI):	0.017	AMES Toxicity:	0.316
Rat Oral Acute Toxicity:	0.127	Maximum Recommended Daily Dose:	0.055
Skin Sensitization:	0.953	Carcinogencity:	0.008
Eye Corrosion:	0.988	Eye Irritation:	0.055
Respiratory Toxicity:	0.56

*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
ENC000257		0.191			D0GJ8R		0.974
ENC000931		0.167			D09VAZ		0.757
ENC002001		0.152			D09VOK		0.718
ENC001177		0.150			D06CIE		0.232
ENC000722		0.148			D0R3JB		0.221
ENC000123		0.145			D0UP9M		0.211
ENC000621		0.145			D0V7XF		0.189
ENC006103		0.145			D08QME		0.154
ENC000542		0.140			D0FD0H		0.151
ENC000493		0.140			D0AY9Q		0.145

*Note: the compound similarity was calculated by RDKIT.