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	3-Chloro-4-hydroxyphenylacetic acid
	Molecular Formula	C8H7ClO3
	IUPAC Name*	2-(3-chloro-4-hydroxyphenyl)acetic acid
	SMILES	C1=CC(=C(C=C1CC(=O)O)Cl)O
	InChI	InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
	InChIKey	IYTUKSIOQKTZEG-UHFFFAOYSA-N
	Synonyms	3-Chloro-4-hydroxyphenylacetic acid; 33697-81-3; 2-(3-chloro-4-hydroxyphenyl)acetic acid; (3-Chloro-4-hydroxyphenyl)acetic acid; 4-Hcpa; 3-Chloro-4-hydroxybenzeneacetic acid; Benzeneacetic acid, 3-chloro-4-hydroxy-; 4-Hydroxy-3-chlorophenylacetic acid; Acetic acid, (3-chloro-4-hydroxyphenyl)-; Kyselina 3-chlor-4-hydroxyfenyloctova; CHEMBL592010; CHEBI:47106; 3C4; m-Chloro-p-hydroxyphenylacetic acid; VUFB9649; EINECS 251-643-0; BRN 2096929; 3-CHLORO-4-HYDROXYPHENYLACETICACID; Kyselina 3-chlor-4-hydroxyfenyloctova [Czech]; 2h6b; 2-(3-chloro-4-hydroxy-phenyl)acetic acid; 3-10-00-00440 (Beilstein Handbook Reference); SCHEMBL377506; DTXSID60187381; ZINC407042; AMY28184; 3-chloro-4-hydroxylphenylacetic acid; BDBM50339588; MFCD00004349; 3-chloro-4-hydroxy-phenylacetic acid; 3-chloro-4-hydroxyphenyl-acetic acid; AKOS015890287; CS-W001146; PS-5822; {3-chloro-4-hydroxy-phenyl)acetic acid; AC-24895; 3-Chloro-4-hydroxyphenylacetic acid, 99%; DB-048474; A5988; FT-0639124; 3-CHLORO-4-HYDROXY PHENYL ACETIC ACID; EN300-78453; 2-(3-CHLORO-4-HYDROXYPHENYL)ACETICACID; C-4140; Q27120768; Z1205411134
	CAS	33697-81-3
	PubChem CID	118534
	ChEMBL ID	CHEMBL592010

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenols Subclass: Halophenols Direct Parent: O-chlorophenols	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:	186.59	ALogp:	1.5
HBD:	2	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.745

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.783	MDCK Permeability:	0.00003560
Pgp-inhibitor:	0.001	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.119	Plasma Protein Binding (PPB):	89.43%
Volume Distribution (VD):	0.236	Fu:	8.96%

ADMET: Metabolism

CYP1A2-inhibitor:	0.119	CYP1A2-substrate:	0.112
CYP2C19-inhibitor:	0.065	CYP2C19-substrate:	0.066
CYP2C9-inhibitor:	0.065	CYP2C9-substrate:	0.925
CYP2D6-inhibitor:	0.014	CYP2D6-substrate:	0.263
CYP3A4-inhibitor:	0.017	CYP3A4-substrate:	0.137

ADMET: Excretion

Clearance (CL):

9.779

Half-life (T1/2):

0.92

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.202
Drug-inuced Liver Injury (DILI):	0.928	AMES Toxicity:	0.077
Rat Oral Acute Toxicity:	0.232	Maximum Recommended Daily Dose:	0.014
Skin Sensitization:	0.367	Carcinogencity:	0.382
Eye Corrosion:	0.257	Eye Irritation:	0.884
Respiratory Toxicity:	0.163

*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
ENC002317		0.730			D0C6OQ		0.553
ENC000035		0.684			D08HVR		0.438
ENC000006		0.512			D0BA6T		0.420
ENC002095		0.489			D0C4YC		0.419
ENC000409		0.442			D0P7JZ		0.396
ENC000127		0.438			D01WJL		0.386
ENC002136		0.422			D0U0OT		0.385
ENC000103		0.419			D0T7OW		0.378
ENC000002		0.419			D02AQY		0.373
ENC000097		0.419			D0V9EN		0.367

*Note: the compound similarity was calculated by RDKIT.