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	4-Hydroxyphenylacetic acid
	Molecular Formula	C8H8O3
	IUPAC Name*	2-(4-hydroxyphenyl)acetic acid
	SMILES	C1=CC(=CC=C1CC(=O)O)O
	InChI	InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
	InChIKey	XQXPVVBIMDBYFF-UHFFFAOYSA-N
	Synonyms	4-hydroxyphenylacetic acid; 156-38-7; 2-(4-hydroxyphenyl)acetic acid; p-hydroxyphenylacetic acid; (4-Hydroxyphenyl)acetic acid; benzeneacetic acid, 4-hydroxy-; 4-Hydroxybenzeneacetic acid; 4-hydroxyphenylacetate; (p-Hydroxyphenyl)acetic acid; Parahydroxy phenylacetic acid; Acetic acid, (p-hydroxyphenyl)-; 4-Carboxymethylphenol; MFCD00004347; 4-Hydroxyphenyl acetic acid; p-hydroxyphenylacetate; Parahydroxy phenylacetate; 3J9SHG0RCN; p-Hydroxyphenyl acetic acid; 4-hydroxyphenyl-acetic acid; CHEMBL1772; 4-hydroxy phenyl acetic acid; (4-hydroxy-phenyl)-acetic acid; CHEBI:18101; NSC-25066; NSC-27460; 4-hydroxybenzeneacetate; 4HP; (p-hydroxyphenyl)acetate; 2-[4-(hydroxy)phenyl)acetic acid; 4-HPA; 2-(4-(HYDROXY)PHENYL)ACETIC ACID; 4-(Carboxymethyl)phenol; EINECS 205-851-3; UNII-3J9SHG0RCN; NSC 25066; BRN 1448766; AI3-17755; 3pcg; Parahydroxyphenylacetate; 1ai6; 4-Hydroxy-Benzeneacetate; 4-hydroxyphenyacetic acid; 4-hydroxyphenylactic acid; 4-hyroxyphenylacetic acid; (p-hydroxyphenyl)-Acetate; ChemDiv3_005483; bmse000455; 4- hydroxyphenylacetic acid; 4-hydroxy-phenylacetic acid; 4-hydroxyphenylethanoic acid; (4-hydroxy-phenyl)-acetate; p-hydroxy phenyl acetic acid; 4-Hydroxy-Benzeneacetic acid; 4-Hydroxybenzene acetic acid; SCHEMBL75700; 4-hydroxy-phenyl acetic acid; 4-10-00-00543 (Beilstein Handbook Reference); MLS001066398; (p-hydroxyphenyl)-Acetic acid; (4-hydroxyphenyl) acetic acid; (4-hydroxyphenyl)-acetic acid; (4-hydroxyphenyl)ethanoic acid; Acetic acid, 4-hydroxyphenyl-; (4-Hydroxy-phenyl)-essigsaeure; 4-Hydroxyphenylacetic Acid,(S); DTXSID5059745; 4-Hydroxyphenylacetic acid, 98%; HMS1488J05; HMS2760I07; ZINC213065; CS-D1503; HY-N1902; NSC25066; NSC27460; AC7824; BBL027456; BDBM50339586; s4863; STL377918; AKOS000277614; AM84511; CCG-266227; PS-5568; IDI1_023393; AC-10104; SMR000020068; SY004128; DB-043314; EU-0016214; FT-0618732; H0290; EN300-18714; C00642; H-7100; A809742; AM-814/41090691; Q4637160; 4-Hydroxyphenylacetic acid, Vetec(TM) reagent grade, 98%; B977C251-72C6-4D13-AD85-937DCA3E6AF2
	CAS	156-38-7
	PubChem CID	127
	ChEMBL ID	CHEMBL1772

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenols Subclass: 1-hydroxy-2-unsubstituted Direct Parent: 1-hydroxy-2-unsubstituted	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:	0.8
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:	-5.105	MDCK Permeability:	0.00002550
Pgp-inhibitor:	0	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.024
30% Bioavailability (F30%):	0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.104	Plasma Protein Binding (PPB):	57.83%
Volume Distribution (VD):	0.237	Fu:	36.94%

ADMET: Metabolism

CYP1A2-inhibitor:	0.028	CYP1A2-substrate:	0.076
CYP2C19-inhibitor:	0.035	CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.03	CYP2C9-substrate:	0.96
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.393
CYP3A4-inhibitor:	0.014	CYP3A4-substrate:	0.116

ADMET: Excretion

Clearance (CL):

13.961

Half-life (T1/2):

0.916

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.102
Drug-inuced Liver Injury (DILI):	0.831	AMES Toxicity:	0.09
Rat Oral Acute Toxicity:	0.448	Maximum Recommended Daily Dose:	0.007
Skin Sensitization:	0.374	Carcinogencity:	0.382
Eye Corrosion:	0.922	Eye Irritation:	0.984
Respiratory Toxicity:	0.044

*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
ENC000774		0.714			D01CRB		0.625
ENC004860		0.658			D0B3QM		0.595
ENC000129		0.625			D02AQY		0.545
ENC000007		0.583			D0W1RY		0.488
ENC000350		0.568			D03UOT		0.486
ENC000870		0.535			D0U5QK		0.463
ENC001422		0.535			D0Y7EM		0.462
ENC000676		0.526			D0S2BV		0.412
ENC000740		0.526			D02WAB		0.396
ENC000862		0.512			D0R1QE		0.373

*Note: the compound similarity was calculated by RDKIT.