EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	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

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

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

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

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:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC005757		0.690			D0K0KH		0.508
ENC000999		0.644			D05EJG		0.491
ENC001448		0.583			D00YLW		0.427
ENC004871		0.577			D0AN7B		0.349
ENC000043		0.542			D0W7WC		0.337
ENC000341		0.533			D0GY5Z		0.333
ENC000104		0.523			D07HBX		0.333
ENC000303		0.523			D01JGV		0.333
ENC000694		0.509			D0U7GP		0.333
ENC005609		0.509			D0X9RY		0.319

*Note: the compound similarity was calculated by RDKIT.