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 phenylacetate
	Molecular Formula	C9H10O2
	IUPAC Name*	methyl 2-phenylacetate
	SMILES	COC(=O)CC1=CC=CC=C1
	InChI	InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
	InChIKey	CRZQGDNQQAALAY-UHFFFAOYSA-N
	Synonyms	METHYL PHENYLACETATE; 101-41-7; Methyl 2-phenylacetate; Benzeneacetic acid, methyl ester; Methyl benzeneacetate; Phenylacetic Acid Methyl Ester; Methyl alpha-toluate; Methyl phenylethanoate; Methyl benzeneethanoate; Phenylacetic acid, methyl ester; Acetic acid, phenyl-, methyl ester; FEMA No. 2733; METHYLPHENYLACETATE; D4PDC41X96; Phenyl-acetic acid methyl ester; NSC-9405; methyl phenyl acetate; NSC-401667; Methyl .alpha.-toluate; WLN: 1OV1R; Methyl 2-phenyl acetate; EINECS 202-940-9; NSC 401667; UNII-D4PDC41X96; Mephaneine; AI3-01971; methyl a-toluate; methy phenylacetate; methyl benzylformate; Phenylacetic acid methyl; EC 202-940-9; SCHEMBL4675; DSSTox_CID_24352; DSSTox_RID_80161; DSSTox_GSID_44352; benzene acetic acid methyl ester; CHEMBL3189123; DTXSID1044352; 2-Phenylacetic acid methyl ester; FEMA 2733; HSDB 8384; Methyl ester of Phenylacetic acid; NSC9405; CHEBI:167404; METHYL PHENYLACETATE [FCC]; ZINC388061; METHYL PHENYLACETATE [FHFI]; alpha-phenylacetic acid methyl ester; Tox21_300792; BBL010506; MFCD00008453; NSC401667; STL146152; AKOS000119976; CS-W018528; Methyl phenylacetate, analytical standard; NCGC00248170-01; NCGC00254696-01; CAS-101-41-7; HY-76063; Methyl phenylacetate, >=98%, FCC, FG; PHENYLACETIC ACID METHYL ESTER [MI]; FT-0653159; P0125; D77850; Methyl phenylacetate, ReagentPlus(R), >=99%; Q390681; Methyl phenylacetate, Vetec(TM) reagent grade, 98%
	CAS	101-41-7
	PubChem CID	7559
	ChEMBL ID	CHEMBL3189123

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: No Rank at Level Subclass Direct Parent: Benzene and substituted d	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:	150.17	ALogp:	1.8
HBD:	0	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.602

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.352	MDCK Permeability:	0.00005490
Pgp-inhibitor:	0	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.761

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.976	Plasma Protein Binding (PPB):	45.52%
Volume Distribution (VD):	0.571	Fu:	34.13%

ADMET: Metabolism

CYP1A2-inhibitor:	0.834	CYP1A2-substrate:	0.352
CYP2C19-inhibitor:	0.734	CYP2C19-substrate:	0.711
CYP2C9-inhibitor:	0.214	CYP2C9-substrate:	0.315
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.312
CYP3A4-inhibitor:	0.041	CYP3A4-substrate:	0.407

ADMET: Excretion

Clearance (CL):

12.557

Half-life (T1/2):

0.888

ADMET: Toxicity

hERG Blockers:	0.035	Human Hepatotoxicity (H-HT):	0.237
Drug-inuced Liver Injury (DILI):	0.804	AMES Toxicity:	0.075
Rat Oral Acute Toxicity:	0.054	Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.449	Carcinogencity:	0.287
Eye Corrosion:	0.812	Eye Irritation:	0.958
Respiratory Toxicity:	0.07

*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
ENC000218		0.686			D07ONP		0.523
ENC005854		0.639			D05OIS		0.500
ENC000054		0.639			D0R1CR		0.488
ENC000219		0.639			D0T3LF		0.475
ENC000308		0.590			D05BMG		0.475
ENC000596		0.585			D0P2GK		0.467
ENC002915		0.553			D0U0RZ		0.452
ENC000174		0.553			D00DZN		0.447
ENC000216		0.548			D0P6UB		0.442
ENC000597		0.545			D0X9RY		0.436

*Note: the compound similarity was calculated by RDKIT.