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	2,4-Dihydroxybenzoic acid
	Molecular Formula	C7H6O4
	IUPAC Name*	2,4-dihydroxybenzoic acid
	SMILES	C1=CC(=C(C=C1O)O)C(=O)O
	InChI	InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
	InChIKey	UIAFKZKHHVMJGS-UHFFFAOYSA-N
	Synonyms	2,4-dihydroxybenzoic acid; 89-86-1; beta-Resorcylic acid; Benzoic acid, 2,4-dihydroxy-; 4-Carboxyresorcinol; p-Hydroxysalicylic acid; 4-Hydroxysalicylic acid; beta-Resorcinolic acid; 2,4-Dhba; RESORCYLIC ACID, BETA; .beta.-Resorcylic acid; 2,4-Dihydroxy-benzoic acid; 2,4-Resorcylic acid; MFCD00002451; .beta.-Resorcinolic acid; NSC 13564; Coupler 320; LU39SC9JYL; MLS001055408; BRA; NSC-4740; NSC-13564; SMR001227190; 2,4-Dihydroxy benzoic acid; EINECS 201-946-9; UNII-LU39SC9JYL; BRN 1946213; Dihydroxybenzoic acid, 2,4-; AI3-24366; FEMA 3798; RESORCINOL-4-CARBOXYLIC ACID; ss--Resorcylic acid; b-Resorcylic acid, 8CI; Resorcylic acid, .beta.; DSSTox_CID_5074; 2,4-dihyrdoxybenzoic acid; 2.4-dihydroxybenzoic acid; beta resoryclic acid form I; cid_1491; 2,4- dihydroxybenzoic acid; DSSTox_RID_77652; DSSTox_GSID_25074; Oprea1_259729; SCHEMBL28080; 4-10-00-01420 (Beilstein Handbook Reference); 2,4-bis(oxidanyl)benzoic acid; CHEMBL328910; DTXSID0025074; FEMA NO. 3798; BDBM74208; CHEBI:89942; 2,4-hidyroxybenzoic acid form I; NSC4740; 2,4-Dihydroxybenzoic acid, 97%; HMS3039A13; HMS3604D11; ZINC388544; NSC13564; Tox21_202471; .BETA.-RESORCYLIC ACID [MI]; BBL011673; s6293; STK299216; 2,4-Dihydroxybenzoic acid, >=97%; AKOS001434143; CS-W013291; DB02839; HY-W012575; CAS-89-86-1; NCGC00090922-01; NCGC00090922-02; NCGC00260020-01; 2,4-DIHYDROXYBENZOIC ACID [FHFI]; AC-10404; DS-18507; SY014322; D0568; FT-0614326; EN300-06121; D78167; AE-562/41921969; L001160; Q209206; W-100355; F1995-0247; Z104502292; 2,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%
	CAS	89-86-1
	PubChem CID	1491
	ChEMBL ID	CHEMBL328910

*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: Hydroxybenzoic acid deriv	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:	154.12	ALogp:	1.6
HBD:	3	HBA:	4
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	77.8	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.568

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.459	MDCK Permeability:	0.00000531
Pgp-inhibitor:	0.001	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.016	20% Bioavailability (F20%):	0.267
30% Bioavailability (F30%):	0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.138	Plasma Protein Binding (PPB):	51.22%
Volume Distribution (VD):	0.355	Fu:	41.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.052	CYP1A2-substrate:	0.082
CYP2C19-inhibitor:	0.039	CYP2C19-substrate:	0.046
CYP2C9-inhibitor:	0.172	CYP2C9-substrate:	0.194
CYP2D6-inhibitor:	0.027	CYP2D6-substrate:	0.141
CYP3A4-inhibitor:	0.076	CYP3A4-substrate:	0.039

ADMET: Excretion

Clearance (CL):

11.11

Half-life (T1/2):

0.941

ADMET: Toxicity

hERG Blockers:	0.041	Human Hepatotoxicity (H-HT):	0.548
Drug-inuced Liver Injury (DILI):	0.864	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.214	Maximum Recommended Daily Dose:	0.007
Skin Sensitization:	0.252	Carcinogencity:	0.044
Eye Corrosion:	0.035	Eye Irritation:	0.959
Respiratory Toxicity:	0.505

*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
ENC000097		0.758			D01WJL		0.657
ENC000344		0.568			D0C4YC		0.526
ENC000002		0.526			D07HBX		0.514
ENC000103		0.526			D0S2BT		0.439
ENC004624		0.522			D0V9EN		0.422
ENC004178		0.510			D08HVR		0.404
ENC002464		0.500			D0I3RO		0.388
ENC002913		0.488			D0BA6T		0.388
ENC000696		0.474			D0P7JZ		0.365
ENC000985		0.474			D0F5ZM		0.365

*Note: the compound similarity was calculated by RDKIT.