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	N-Acetyltryptamine
	Molecular Formula	C12H14N2O
	IUPAC Name*	N-[2-(1H-indol-3-yl)ethyl]acetamide
	SMILES	CC(=O)NCCC1=CNC2=CC=CC=C21
	InChI	InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)
	InChIKey	NVUGEQAEQJTCIX-UHFFFAOYSA-N
	Synonyms	N-Acetyltryptamine; 1016-47-3; N-[2-(1H-Indol-3-yl)ethyl]acetamide; N-(2-(1H-indol-3-yl)ethyl)acetamide; Acetotryptamide; 3-(2-N-Acetylaminoethyl)indole; Acetamide, N-[2-(1H-indol-3-yl)ethyl]-; MFCD00209910; CHEMBL33171; N-[2-(1H-Indol-3-yl)-ethyl]-acetamide; CHEBI:55515; Acetamide, N-(2-(1H-indol-3-yl)ethyl)-; N-Acetyltryptamine; N10-Acetyltryptamine; Nb-Acetyltryptamine; Nomega-Acetyltryptamine; SMR000686036; SR-01000075685; Nb-acetyltryptamine; Acetamide, N-(2-indol-3-ylethyl)-; Acetyltryptamine, N-; Tocris-0357; Lopac-A-7342; N-Acetyltryptamine, powder; 3-(2-Acetamidoethyl)indole; Lopac0_000101; MLS001250169; MLS002153204; SCHEMBL468850; ISUPSL100255; ACon1_000465; DTXSID30144042; HMS2270O21; HMS3260E04; HMS3266I05; HMS3411G05; HMS3675G05; ZINC174849; BAA01647; Tox21_500101; BDBM50282758; PDSP1_001815; PDSP2_001798; STL352108; AKOS000639631; CCG-204196; LP00101; SDCCGSBI-0050089.P002; NCGC00015088-01; NCGC00015088-02; NCGC00015088-03; NCGC00015088-04; NCGC00015088-05; NCGC00015088-06; NCGC00015088-07; NCGC00015088-08; NCGC00015088-09; NCGC00024552-01; NCGC00024552-02; NCGC00024552-03; NCGC00024552-04; NCGC00024552-05; NCGC00024552-06; NCGC00260786-01; AS-63601; Acetamide,N-[2-(1H-indol-3-yl)ethyl]-; N-[2-(1H-Indol-3-yl)ethyl]acetamide #; HY-100908; CS-0020578; EU-0033445; EU-0100101; A 7342; EN300-189721; N17090; Acetamide, N-(2-indol-3-ylethyl)- (7CI,8CI); Acetotryptamide N-Acetyl-2-(indol-3-yl)ethylamine; Acetamide, N-[2-(1H-indol-3-yl)ethyl]- (9CI); J-000457; SR-01000075685-1; SR-01000075685-2; SR-01000075685-4; BRD-K73700643-001-04-7; BRD-K73700643-001-10-4; Q27124335; Z26395416; 2-(n,n-dimethyliminium)-4-ethyl-5-mercapto-1,3-dithiol,innersalt; NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide; 374572-55-1; 7AN
	CAS	1016-47-3
	PubChem CID	70547
	ChEMBL ID	CHEMBL33171

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Carboxylic acid derivativ Direct Parent: N-acetyl-2-arylethylamine	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:	202.25	ALogp:	1.8
HBD:	2	HBA:	1
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	44.9	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.789

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.65	MDCK Permeability:	0.00001210
Pgp-inhibitor:	0.002	Pgp-substrate:	0.986
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.122
30% Bioavailability (F30%):	0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.695	Plasma Protein Binding (PPB):	37.08%
Volume Distribution (VD):	1.298	Fu:	44.49%

ADMET: Metabolism

CYP1A2-inhibitor:	0.948	CYP1A2-substrate:	0.882
CYP2C19-inhibitor:	0.688	CYP2C19-substrate:	0.434
CYP2C9-inhibitor:	0.075	CYP2C9-substrate:	0.851
CYP2D6-inhibitor:	0.482	CYP2D6-substrate:	0.857
CYP3A4-inhibitor:	0.179	CYP3A4-substrate:	0.177

ADMET: Excretion

Clearance (CL):

5.732

Half-life (T1/2):

0.894

ADMET: Toxicity

hERG Blockers:	0.034	Human Hepatotoxicity (H-HT):	0.37
Drug-inuced Liver Injury (DILI):	0.289	AMES Toxicity:	0.117
Rat Oral Acute Toxicity:	0.254	Maximum Recommended Daily Dose:	0.78
Skin Sensitization:	0.344	Carcinogencity:	0.082
Eye Corrosion:	0.003	Eye Irritation:	0.069
Respiratory Toxicity:	0.033

*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
ENC005018		1.000			D0AN7B		0.625
ENC005609		1.000			D05EJG		0.545
ENC000363		0.625			D0K0KH		0.351
ENC000043		0.600			D0Z6UC		0.342
ENC004871		0.600			D0S9MU		0.312
ENC000042		0.560			D00DZN		0.311
ENC004706		0.545			D0E3SH		0.311
ENC000140		0.545			D05OFX		0.310
ENC000693		0.540			D0P9AC		0.309
ENC005757		0.510			D0NG7O		0.304

*Note: the compound similarity was calculated by RDKIT.