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	N-(Carboxymethyl)anthranilic acid
	Molecular Formula	C9H9NO4
	IUPAC Name*	2-(carboxymethylamino)benzoic acid
	SMILES	C1=CC=C(C(=C1)C(=O)O)NCC(=O)O
	InChI	InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
	InChIKey	PJUXPMVQAZLJEX-UHFFFAOYSA-N
	Synonyms	612-42-0; N-(2-Carboxyphenyl)glycine; N-(Carboxymethyl)anthranilic acid; 2-[(carboxymethyl)amino]benzoic acid; 2-((Carboxymethyl)amino)benzoic acid; 2-(carboxymethylamino)benzoic acid; Benzoic acid, 2-[(carboxymethyl)amino]-; Phenylglycine-o-carboxylic acid; 2-(Carboxymethyl-amino)-benzoic acid; Glycine, N-(o-carboxyphenyl)-; Anthranilic acid, N-(carboxymethyl)-; MFCD00020445; Benzoic acid, 2-((carboxymethyl)amino)-; 141865-09-0; 2-[(Carboxymethyl)Amino]-Benzoicaci; N-Phenylglycine-o-carboxylic acid; EINECS 210-311-5; NSC 80600; o-carboxyphenylglycine; Anthranilinoacetic acid; Cambridge id 5108438; Oprea1_043997; Oprea1_087556; CBDivE_014055; MLS000680124; BIDD:GT0666; SCHEMBL341645; CHEMBL443231; IFLab1_000341; DTXSID9060609; ZINC50907; HMS1412P11; HMS2745I07; NSC80600; BBL023541; NSC-80600; STK698970; AKOS000274214; CS-W010629; HY-W009913; IDI1_008560; NCGC00246622-01; AC-17985; BP-12709; SMR000324392; DB-080992; FT-0629270; (Carbomethoxymethyl)triphenylphosphoniumbromide; D78226; AH-034/04643009; Q27454068; 3RG
	CAS	612-42-0
	PubChem CID	69161
	ChEMBL ID	CHEMBL443231

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Aminobenzoic acids	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:	195.17	ALogp:	1.7
HBD:	3	HBA:	5
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	86.6	Aromatic Rings:	1
Heavy Atoms:	14	QED Weighted:	0.674

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.98	MDCK Permeability:	0.00001000
Pgp-inhibitor:	0	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.086	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.626

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.22	Plasma Protein Binding (PPB):	61.49%
Volume Distribution (VD):	0.197	Fu:	31.37%

ADMET: Metabolism

CYP1A2-inhibitor:	0.033	CYP1A2-substrate:	0.037
CYP2C19-inhibitor:	0.079	CYP2C19-substrate:	0.043
CYP2C9-inhibitor:	0.163	CYP2C9-substrate:	0.257
CYP2D6-inhibitor:	0.029	CYP2D6-substrate:	0.121
CYP3A4-inhibitor:	0.027	CYP3A4-substrate:	0.015

ADMET: Excretion

Clearance (CL):

2.127

Half-life (T1/2):

0.857

ADMET: Toxicity

hERG Blockers:	0.057	Human Hepatotoxicity (H-HT):	0.281
Drug-inuced Liver Injury (DILI):	0.706	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.02	Maximum Recommended Daily Dose:	0.005
Skin Sensitization:	0.491	Carcinogencity:	0.016
Eye Corrosion:	0.027	Eye Irritation:	0.946
Respiratory Toxicity:	0.619

*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
ENC000055		0.591			D07HBX		0.512
ENC003916		0.509			D0GY5Z		0.490
ENC000073		0.490			D0N3UL		0.442
ENC005325		0.483			D0G2MH		0.426
ENC000301		0.439			D05FTJ		0.397
ENC001443		0.429			D08IFL		0.385
ENC000409		0.417			D0F5ZM		0.379
ENC001333		0.388			D0Y0JH		0.379
ENC005757		0.385			D0B2WJ		0.368
ENC000108		0.383			D0E6OC		0.364

*Note: the compound similarity was calculated by RDKIT.