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	2-Hydroxyphenylacetic acid
	Molecular Formula	C8H8O3
	IUPAC Name*	2-(2-hydroxyphenyl)acetic acid
	SMILES	C1=CC=C(C(=C1)CC(=O)O)O
	InChI	InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
	InChIKey	CCVYRRGZDBSHFU-UHFFFAOYSA-N
	Synonyms	2-Hydroxyphenylacetic acid; 614-75-5; 2-(2-hydroxyphenyl)acetic acid; (2-Hydroxyphenyl)acetic acid; 2-Hydroxybenzeneacetic acid; Benzeneacetic acid, 2-hydroxy-; O-HYDROXYPHENYLACETIC ACID; Acetic acid, (o-hydroxyphenyl)-; 2-Hydroxyphenylacetate; (o-Hydroxyphenyl)acetic acid; ortho-Hydroxyphenylacetic acid; 2-HPAA; o-Hydroxy phenylacetic acid; MFCD00004323; UK3R9Q59AV; CHEMBL240714; CHEBI:28478; NSC-62000; (2-HYDROXYPHENYL)-ACETIC ACID; 2-Hydroxyphenylaceticacid; (o-Hydroxyphenyl)acetate; UNII-UK3R9Q59AV; 2-hydroxy phenylacetic acid; OHP; EINECS 210-393-2; NSC 62000; 2-Hydroxybenzeneacetate; (o-hydroxyphenyl)-Acetate; bmse000715; 2'-hydroxyphenylacetic acid; 2-hydroxy-phenylacetic acid; 2-Hydroxyphenyl acetic acid; 2-hydroxy-benzeneacetic acid; SCHEMBL72309; 2-(Hydroxyphenyl)acetic acid; (o-hydroxyphenyl)-Acetic acid; Acetic acid, 2-hydroxyphenyl-; (2-hydroxy-phenyl)-acetic acid; DTXSID1060633; BDBM16426; ZINC164777; ACT10796; NSC62000; HYDROXYPHENYLACETIC ACID, O-; s6154; STL301502; AKOS004909470; AC-2695; CS-W016306; FS-2587; HY-W015590; BP-13099; DB-013545; AM20060692; FT-0612632; H0340; EN300-50865; A26509; C05852; H-7080; 2-hydroxy-benzeneaceticaci;2-hydroxyphenylacetate; 2-Hydroxyphenylacetic acid, ReagentPlus(R), 99%; 614H755; Q27103728; 7C10F5F6-7BF6-48EE-85EE-22D3FA4D62B1; Z608061328; 2-Hydroxyphenylacetic acid, Vetec(TM) reagent grade, 98%
	CAS	614-75-5
	PubChem CID	11970
	ChEMBL ID	CHEMBL240714

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Phenylacetic acids Direct Parent: 2(hydroxyphenyl)acetic ac	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:	152.15	ALogp:	0.9
HBD:	2	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.674

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.112	MDCK Permeability:	0.00003620
Pgp-inhibitor:	0	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.015	20% Bioavailability (F20%):	0.028
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.232	Plasma Protein Binding (PPB):	62.79%
Volume Distribution (VD):	0.243	Fu:	24.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.032	CYP1A2-substrate:	0.082
CYP2C19-inhibitor:	0.031	CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.024	CYP2C9-substrate:	0.898
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.298
CYP3A4-inhibitor:	0.008	CYP3A4-substrate:	0.106

ADMET: Excretion

Clearance (CL):

12.708

Half-life (T1/2):

0.927

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.182
Drug-inuced Liver Injury (DILI):	0.912	AMES Toxicity:	0.225
Rat Oral Acute Toxicity:	0.531	Maximum Recommended Daily Dose:	0.005
Skin Sensitization:	0.654	Carcinogencity:	0.236
Eye Corrosion:	0.951	Eye Irritation:	0.984
Respiratory Toxicity:	0.141

*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
ENC001333		0.667			D07HBX		0.583
ENC000754		0.568			D0F5ZM		0.412
ENC005498		0.568			D0TG1H		0.407
ENC000054		0.526			D0Y7EM		0.382
ENC000043		0.523			D0R1CR		0.370
ENC001547		0.500			D0N3UL		0.367
ENC000108		0.500			D05EJG		0.358
ENC000021		0.486			D01ZJK		0.356
ENC000006		0.463			D0A5CM		0.355
ENC000104		0.463			D0GY5Z		0.354

*Note: the compound similarity was calculated by RDKIT.