Natural Product: ENC005699

NPs Basic Information

Download MOL File
Name
2S,3S-acetyl-β-methyltryptophan
Molecular Formula C14H16N2O3
IUPAC Name*
2-acetamido-3-(1H-indol-3-yl)butanoicacid
SMILES
CC(=O)NC(C(=O)O)C(C)c1c[nH]c2ccccc12
InChI
InChI=1S/C14H16N2O3/c1-8(13(14(18)19)16-9(2)17)11-7-15-12-6-4-3-5-10(11)12/h3-8,13,15H,1-2H3,(H,16,17)(H,18,19)/t8-,13-/m0/s1
InChIKey
BJZSSQKRXOYXCT-SDBXPKJASA-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: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: N-acyl-alpha amino acids

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: 260.29 ALogp: 1.9
HBD: 3 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 82.2 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.789

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.818 MDCK Permeability: 0.00000508
Pgp-inhibitor: 0 Pgp-substrate: 0.13
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.069

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.911 Plasma Protein Binding (PPB): 59.73%
Volume Distribution (VD): 0.385 Fu: 38.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.038 CYP1A2-substrate: 0.112
CYP2C19-inhibitor: 0.055 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.033 CYP2C9-substrate: 0.917
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.205
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.082

ADMET: Excretion

Clearance (CL): 1.564 Half-life (T1/2): 0.894

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.223
Drug-inuced Liver Injury (DILI): 0.859 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.131 Maximum Recommended Daily Dose: 0.072
Skin Sensitization: 0.072 Carcinogencity: 0.099
Eye Corrosion: 0.003 Eye Irritation: 0.031
Respiratory Toxicity: 0.053
*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.