Natural Product: ENC001345

NPs Basic Information

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Name
Methyl indole-3-carboxylate
Molecular Formula C10H9NO2
IUPAC Name*
methyl 1H-indole-3-carboxylate
SMILES
COC(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
InChIKey
QXAUTQFAWKKNLM-UHFFFAOYSA-N
Synonyms
Methyl indole-3-carboxylate; 942-24-5; Methyl 1H-indole-3-carboxylate; Methyl 3-indolecarboxylate; Indole-3-carboxylic Acid Methyl Ester; 1H-Indole-3-carboxylic acid, methyl ester; 3-carbomethoxyindole; 3-methoxycarbonylindole; methylindole-3-carboxylate; 1H-Indole-3-carboxylic acid methyl ester; CHEBI:65019; Indole-3-carboxylic acid, methyl ester; CHEMBL2270066; MFCD00189407; 3-carbomethoxy indole; methyl indole 3-carboxylate; 3-methoxycarbonyl-1H-indole; SCHEMBL1093530; ZINC66126; DTXSID10343334; Indole-3-carboxylicacidmethylester; HMS1661G01; Methyl 1H-indole-3-carboxylate #; Methyl indole-3-carboxylate, 99%; AMY23351; BCP00917; CS-D1229; AB9732; BDBM50250885; METHYL INDOLE-3- CARBOXYLATE; STK397421; AKOS000579454; PB47482; SDCCGMLS-0065824.P001; HY-79635; SY020043; FT-0628332; I0491; Indole-3-carboxylic acid methyl ester, 99%; EN300-18395; I-2505; 7T-1502; Q27133581; Z57164966; F2190-0648; 3-Methoxycarbonylindole, 3-Carbomethoxyindole, Methyl indolyl-3-carboxylate
CAS 942-24-5
PubChem CID 589098
ChEMBL ID CHEMBL2270066
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indolecarboxylic acids an
          • Direct Parent: Indolecarboxylic acids an

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: 175.18 ALogp: 2.6
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 42.1 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.677

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.521 MDCK Permeability: 0.00001580
Pgp-inhibitor: 0.002 Pgp-substrate: 0.128
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.337

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.738 Plasma Protein Binding (PPB): 77.30%
Volume Distribution (VD): 1.069 Fu: 22.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.989 CYP1A2-substrate: 0.855
CYP2C19-inhibitor: 0.913 CYP2C19-substrate: 0.334
CYP2C9-inhibitor: 0.394 CYP2C9-substrate: 0.897
CYP2D6-inhibitor: 0.449 CYP2D6-substrate: 0.755
CYP3A4-inhibitor: 0.457 CYP3A4-substrate: 0.2

ADMET: Excretion

Clearance (CL): 9.205 Half-life (T1/2): 0.823

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.419
Drug-inuced Liver Injury (DILI): 0.686 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.494 Maximum Recommended Daily Dose: 0.344
Skin Sensitization: 0.573 Carcinogencity: 0.096
Eye Corrosion: 0.035 Eye Irritation: 0.978
Respiratory Toxicity: 0.239
*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.