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 anthranilate
	Molecular Formula	C8H9NO2
	IUPAC Name*	methyl 2-aminobenzoate
	SMILES	COC(=O)C1=CC=CC=C1N
	InChI	InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3
	InChIKey	VAMXMNNIEUEQDV-UHFFFAOYSA-N
	Synonyms	METHYL ANTHRANILATE; Methyl 2-aminobenzoate; 134-20-3; 2-Aminobenzoic acid methyl ester; Methyl o-aminobenzoate; Methylanthranilate; Anthranilic acid methyl ester; o-Carbomethoxyaniline; 2-Carbomethoxyaniline; 2-(Methoxycarbonyl)aniline; Benzoic acid, 2-amino-, methyl ester; Anthranilic acid, methyl ester; O-methyl anthranilate; FEMA No. 2682; o-Aminobenzoic acid methyl ester; methyl antranilate; Benzoic acid, amino-, methyl ester; NSC 3109; Methylester kyseliny anthranilove; o-Amino methyl benzoate; MFCD00007710; 2-Aminobenzoic acid-methyl ester; CHEBI:73244; o-Aminobenzoic acid, methyl ester; 2-amino-benzoic acid methyl ester; 981I0C1E5W; Methyl ester of o-Aminobenzoic acid; NSC-3109; Methyl 2-Aminobenzoate (Methyl Anthranilate); DSSTox_CID_5567; DSSTox_RID_77832; DSSTox_GSID_25567; Amino methyl benzoate, o-; CAS-134-20-3; Methyl anthranilate (natural); METHYL-2-AMINOBENZOATE; CCRIS 1349; HSDB 1008; EINECS 205-132-4; Epa Pesticide Chemical Code 128725; BRN 0606965; Methylester kyseliny anthranilove [Czech]; UNII-981I0C1E5W; AI3-01022; FEMA 2682; Carbomethoxyaniline; 2-Aminobenzoic acid, methyl ester; methyl aminobenzoate; Anthranilic acid methyl; o-methoxycarbonylaniline; methyl 2-amino-benzoate; WLN: ZR BVO1; Acetaminophen 100% Powder; SCHEMBL57713; Methyl 2-aminobenzoate, 99%; CHEMBL1493986; DTXSID6025567; METHYL ANTHRANILATE [MI]; METHYL ANTHRANILATE [FCC]; NSC3109; 2-amino benzoic acid methyl ester; Natural Mandarin Pettigrain F.D.; NATURAL METHYL ANTHRANILATE; METHYL ANTHRANILATE [FHFI]; METHYL ANTHRANILATE [HSDB]; METHYL ANTHRANILATE [INCI]; ZINC157525; METHYL ANTHRANILATE [VANDF]; METHYL ANTHRANILATE [MART.]; STR00871; Tox21_201657; Tox21_300347; METHYL ANTHRANILATE [WHO-DD]; methyl ester of o-amino benzoic acid; STK045541; AKOS000119222; AM10669; CS-W019645; Methyl anthranilate, >=98%, FCC, FG; NCGC00091409-01; NCGC00091409-02; NCGC00091409-03; NCGC00254347-01; NCGC00259206-01; AC-11600; BENZOIC ACID METHYL ESTER,2-AMINO; HY-77342; Methyl-2-aminobenzoate Methyl anthranilate; 5-NITRO-PYRIDINE-2-SULFONYLCHLORIDE; DB-042220; Methyl anthranilate, natural, >=99%, FG; A0500; FT-0622414; C20634; D77860; Methyl 2-aminobenzoate, ReagentPlus(R), >=99%; Methyl anthranilate, natural (US), >=99%, FG; Q420894; W-108288; F2141-0131; Methyl 2-aminobenzoate, Vetec(TM) reagent grade, 98%
	CAS	134-20-3
	PubChem CID	8635
	ChEMBL ID	CHEMBL1493986

*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: Benzoic acid esters	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:	151.16	ALogp:	1.9
HBD:	1	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	52.3	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.488

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.481	MDCK Permeability:	0.00005090
Pgp-inhibitor:	0	Pgp-substrate:	0.947
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.953

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.988	Plasma Protein Binding (PPB):	57.58%
Volume Distribution (VD):	1.02	Fu:	44.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.948	CYP1A2-substrate:	0.749
CYP2C19-inhibitor:	0.675	CYP2C19-substrate:	0.683
CYP2C9-inhibitor:	0.253	CYP2C9-substrate:	0.566
CYP2D6-inhibitor:	0.064	CYP2D6-substrate:	0.745
CYP3A4-inhibitor:	0.135	CYP3A4-substrate:	0.219

ADMET: Excretion

Clearance (CL):

8.392

Half-life (T1/2):

0.704

ADMET: Toxicity

hERG Blockers:	0.056	Human Hepatotoxicity (H-HT):	0.074
Drug-inuced Liver Injury (DILI):	0.32	AMES Toxicity:	0.063
Rat Oral Acute Toxicity:	0.034	Maximum Recommended Daily Dose:	0.016
Skin Sensitization:	0.42	Carcinogencity:	0.096
Eye Corrosion:	0.079	Eye Irritation:	0.991
Respiratory Toxicity:	0.844

*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
ENC000160		0.703			D07HBX		0.425
ENC000104		0.667			D0GY5Z		0.413
ENC001356		0.545			D0N3UL		0.367
ENC000299		0.545			D0L5PO		0.345
ENC000174		0.526			D0X9RY		0.341
ENC001345		0.523			D0Q8ZX		0.340
ENC001333		0.463			D0FN7J		0.328
ENC000108		0.462			D0G2MH		0.327
ENC000846		0.441			D0R1CR		0.313
ENC000302		0.439			D0F5ZM		0.309

*Note: the compound similarity was calculated by RDKIT.