Natural Product: ENC000694

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

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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:

*Note: the compound similarity was calculated by RDKIT.