Natural Product: ENC000693

NPs Basic Information

Download MOL File
Name
N-(2-Phenylethyl)acetamide
Molecular Formula C10H13NO
IUPAC Name*
N-(2-phenylethyl)acetamide
SMILES
CC(=O)NCCC1=CC=CC=C1
InChI
InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
InChIKey
MODKMHXGCGKTLE-UHFFFAOYSA-N
Synonyms
N-Phenethylacetamide; N-(2-Phenylethyl)acetamide; 877-95-2; N-Acetyl-2-phenylethylamine; N-Acetylphenethylamine; Acetamide, N-(2-phenylethyl)-; N-(Phenethyl)acetamide; N-Acetylphenylethylamine; Acetamide, N-phenethyl-; N-beta-Phenylethylacetamide; N-phenethyl-acetamide; N-(2-phenylethyl)-acetamide; N-2-Phenethylacetamide; N-(2-Phenethyl)acetamide; 2JXY218SZI; CHEBI:18177; NSC-7177; NSC 7177; EINECS 212-897-8; UNII-2JXY218SZI; BRN 2208721; Acetamide,N-(2-phenylethyl)-; acetylphenethylamine; 54W; Glipizide Impurity 1; N-Acetyl-phenethylamine; (2-Phenethyl)acetamide; N-(2-phenethyl)-acetamide; SCHEMBL7858; N-(ss-Phenylethyl)acetamide; CHEMBL99827; N-acetyl (2-phenyl)ethylamine; F0020-1761; MEGxm0_000495; DTXSID50236574; n-(2-phenylethyl)acetamide (en); NSC7177; ZINC163574; MFCD00026177; STK364324; AKOS003082304; GS-0407; N-(.BETA.-PHENYLETHYL)ACETAMIDE; NCGC00332267-01; DB-026826; BB 0263213; FT-0629790; P1066; C06746; AB00172777-03; NCGC00332267-02!N-(2-phenylethyl)acetamide; A862412; AS-871/40170832; Q27102876; Z27761567
CAS 877-95-2
PubChem CID 70143
ChEMBL ID CHEMBL99827
*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: 163.22 ALogp: 1.5
HBD: 1 HBA: 1
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 29.1 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.724

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.351 MDCK Permeability: 0.00004390
Pgp-inhibitor: 0.001 Pgp-substrate: 0.143
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.592
30% Bioavailability (F30%): 0.874

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.834 Plasma Protein Binding (PPB): 34.20%
Volume Distribution (VD): 1.184 Fu: 45.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.752 CYP1A2-substrate: 0.498
CYP2C19-inhibitor: 0.435 CYP2C19-substrate: 0.797
CYP2C9-inhibitor: 0.047 CYP2C9-substrate: 0.126
CYP2D6-inhibitor: 0.235 CYP2D6-substrate: 0.462
CYP3A4-inhibitor: 0.043 CYP3A4-substrate: 0.359

ADMET: Excretion

Clearance (CL): 5.861 Half-life (T1/2): 0.802

ADMET: Toxicity

hERG Blockers: 0.038 Human Hepatotoxicity (H-HT): 0.32
Drug-inuced Liver Injury (DILI): 0.181 AMES Toxicity: 0.194
Rat Oral Acute Toxicity: 0.016 Maximum Recommended Daily Dose: 0.074
Skin Sensitization: 0.263 Carcinogencity: 0.064
Eye Corrosion: 0.004 Eye Irritation: 0.18
Respiratory Toxicity: 0.021
*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.