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	Phenethyl anthranilate
	Molecular Formula	C15H15NO2
	IUPAC Name*	2-phenylethyl 2-aminobenzoate
	SMILES	C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2N
	InChI	InChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2
	InChIKey	PXWNBAGCFUDYBE-UHFFFAOYSA-N
	Synonyms	PHENETHYL ANTHRANILATE; 2-Phenylethyl 2-aminobenzoate; 133-18-6; 2-Phenylethyl anthranilate; Phenylethyl anthranilate; Benzoic acid, 2-amino-, 2-phenylethyl ester; Benzylcarbinyl anthranilate; Anthranilic acid, phenethyl ester; 2-Phenylethyl o-aminobenzoate; 2-Phenylethyl-o-aminobenzoate; beta-Phenethyl o-aminobenzoate; beta-Phenethyl-o-aminobenzoate; FEMA No. 2859; beta-Phenylethyl anthranilate; NSC 66441; Benzyl carbinyl anthranilate; MLS002693572; 8HBK71OD81; .beta.-Phenethyl-o-aminobenzoate; Anthranilic acid, phenylethyl ester; NSC-66441; DSSTox_CID_5861; DSSTox_RID_77951; DSSTox_GSID_25861; CAS-133-18-6; SMR001307335; CCRIS 4695; phenethyl 2-aminobenzoate; EINECS 205-098-0; UNII-8HBK71OD81; AI3-36132; Benzoic acid, 2-amino-,2-phenylethyl ester; WLN: ZR BVO2R; beta -phenylethyl anthranilate; MLS002303059; SCHEMBL446803; Anthanilic acid phenethyl ester; .beta.-Phenylethyl anthranilate; beta -phenethyl-O-aminobenzoate; CHEMBL1488668; DTXSID5025861; .beta.-Phenethyl o-aminobenzoate; FEMA 2859; CHEBI:191913; HMS3039J07; NSC66441; ZINC1693901; Tox21_202175; Tox21_303500; PHENETHYL ANTHRANILATE [FHFI]; PHENYLETHYL ANTHRANILATE [FCC]; AKOS010555379; Phenethyl anthranilate, >=98%, FCC; NCGC00091901-01; NCGC00091901-02; NCGC00257318-01; NCGC00259724-01; DS-000794; Q27270507
	CAS	133-18-6
	PubChem CID	8615
	ChEMBL ID	CHEMBL1488668

*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:	241.28	ALogp:	4.2
HBD:	1	HBA:	3
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	52.3	Aromatic Rings:	2
Heavy Atoms:	18	QED Weighted:	0.658

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.627	MDCK Permeability:	0.00003340
Pgp-inhibitor:	0.084	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.7
30% Bioavailability (F30%):	0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.661	Plasma Protein Binding (PPB):	94.92%
Volume Distribution (VD):	1.157	Fu:	3.88%

ADMET: Metabolism

CYP1A2-inhibitor:	0.986	CYP1A2-substrate:	0.232
CYP2C19-inhibitor:	0.969	CYP2C19-substrate:	0.083
CYP2C9-inhibitor:	0.878	CYP2C9-substrate:	0.131
CYP2D6-inhibitor:	0.795	CYP2D6-substrate:	0.678
CYP3A4-inhibitor:	0.85	CYP3A4-substrate:	0.218

ADMET: Excretion

Clearance (CL):

11.478

Half-life (T1/2):

0.358

ADMET: Toxicity

hERG Blockers:	0.196	Human Hepatotoxicity (H-HT):	0.031
Drug-inuced Liver Injury (DILI):	0.303	AMES Toxicity:	0.087
Rat Oral Acute Toxicity:	0.013	Maximum Recommended Daily Dose:	0.033
Skin Sensitization:	0.791	Carcinogencity:	0.57
Eye Corrosion:	0.018	Eye Irritation:	0.987
Respiratory Toxicity:	0.271

*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
ENC001737		0.588			D0G1VX		0.547
ENC003208		0.562			D0J2KV		0.459
ENC000077		0.547			D0KS6W		0.446
ENC000216		0.509			D0L5PO		0.408
ENC000160		0.491			D0T5UL		0.405
ENC000597		0.483			D04DXN		0.405
ENC001523		0.479			D02IHW		0.400
ENC004815		0.468			D0Y0JH		0.400
ENC001805		0.452			D07HQC		0.395
ENC001449		0.446			D0J5RN		0.395

*Note: the compound similarity was calculated by RDKIT.