Natural Product: ENC004871

NPs Basic Information

Download MOL File
Name
N-acetyl-β-oxotryptamine
Molecular Formula C12H12N2O2
IUPAC Name*
N-[2-(1H-indol-3-yl)-2-oxoethyl]acetamide
SMILES
CC(=O)NCC(=O)c1c[nH]c2ccccc12
InChI
InChI=1S/C12H12N2O2/c1-8(15)13-7-12(16)10-6-14-11-5-3-2-4-9(10)11/h2-6,14H,7H2,1H3,(H,13,15)
InChIKey
QYDMJTFKQVPEHJ-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indoles
          • Direct Parent: Indoles

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 216.24 ALogp: 1.5
HBD: 2 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 62.0 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.771

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.753 MDCK Permeability: 0.00000968
Pgp-inhibitor: 0.002 Pgp-substrate: 0.277
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.959

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.916 Plasma Protein Binding (PPB): 27.17%
Volume Distribution (VD): 1.498 Fu: 72.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.798 CYP1A2-substrate: 0.292
CYP2C19-inhibitor: 0.244 CYP2C19-substrate: 0.09
CYP2C9-inhibitor: 0.05 CYP2C9-substrate: 0.594
CYP2D6-inhibitor: 0.033 CYP2D6-substrate: 0.486
CYP3A4-inhibitor: 0.137 CYP3A4-substrate: 0.12

ADMET: Excretion

Clearance (CL): 3.868 Half-life (T1/2): 0.873

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.185
Drug-inuced Liver Injury (DILI): 0.436 AMES Toxicity: 0.455
Rat Oral Acute Toxicity: 0.343 Maximum Recommended Daily Dose: 0.293
Skin Sensitization: 0.375 Carcinogencity: 0.077
Eye Corrosion: 0.004 Eye Irritation: 0.034
Respiratory Toxicity: 0.584
*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.