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	5-Hydroxymethyl-2-furancarboxylic acid
	Molecular Formula	C6H6O4
	IUPAC Name*	5-(hydroxymethyl)furan-2-carboxylic acid
	SMILES	C1=C(OC(=C1)C(=O)O)CO
	InChI	InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
	InChIKey	PCSKKIUURRTAEM-UHFFFAOYSA-N
	Synonyms	6338-41-6; 5-Hydroxymethyl-2-furancarboxylic acid; 5-(hydroxymethyl)furan-2-carboxylic acid; Sumiki's acid; 5-Hydroxymethyl-2-furoic acid; 5-Hydroxymethyl-furan-2-carboxylic acid; 5-(Hydroxymethyl)-2-furoic acid; 2-Furancarboxylic acid, 5-(hydroxymethyl)-; 5-hydroxymethylfuran-2-carboxylic acid; 5-Hydroxymethyl-2-furoate; 2-Furoic acid, 5-(hydroxymethyl)-; 5-Hydroxymethyl-2-furancarboxylicacid; 5-hydroxymethylfuroic acid; 5-hydroxymethylfuranoic acid; CHEBI:89118; JI63TD4992; MFCD03274472; NSC-40739; Sumikis' Acid; NSC 40739; HMFCA; 5-hydroxymethylfuroate; 5-hydroxymethylfuranoate; BAS 00404252; EC-000.1550; DSSTox_CID_13098; DSSTox_RID_79050; DSSTox_GSID_33098; Oprea1_060549; Oprea1_518608; SCHEMBL50822; 5-(hydroxymethyl)-2-Furoate; UNII-JI63TD4992; CHEMBL468037; DTXSID5033098; 5-Hydroxymethyl-2-furanoic acid; 5-Hydroxymethyl-2-furancarboxylate; 5-hydroxymethylfurancarboxylic acid; HMS1681G08; ZINC327584; ALBB-004523; BCP25291; NSC40739; 5-Hydroxymethyl-furan-2-carboxylate; Tox21_201082; BBL015780; GEO-03105; s6081; STK256640; AKOS000505137; 5-(hydroxymethyl)- 2-Furancarboxylate; CS-W005241; HY-W005241; SB38045; 5-hydroxymethyl-2-furan-carboxylic acid; NCGC00091546-01; NCGC00091546-02; NCGC00091546-03; NCGC00260669-01; 65-I; AC-22968; AS-18462; SY062854; CAS-6338-41-6; DB-054467; AM20100567; BB 0256593; C2279; FT-0636101; H1750; EN300-91706; C20448; 338H416; A834352; 5-hydroxymethyl-2-furancarboxylic acid, AldrichCPR; J-517613; Q27161297; Z385458092
	CAS	6338-41-6
	PubChem CID	80642
	ChEMBL ID	CHEMBL468037

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Furans Subclass: Furoic acid and derivativ Direct Parent: Furoic acids	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:	142.11	ALogp:	0.0
HBD:	2	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	70.7	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.642

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.736	MDCK Permeability:	0.00005270
Pgp-inhibitor:	0	Pgp-substrate:	0.04
Human Intestinal Absorption (HIA):	0.041	20% Bioavailability (F20%):	0.178
30% Bioavailability (F30%):	0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.173	Plasma Protein Binding (PPB):	54.07%
Volume Distribution (VD):	0.255	Fu:	66.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.04	CYP1A2-substrate:	0.078
CYP2C19-inhibitor:	0.029	CYP2C19-substrate:	0.05
CYP2C9-inhibitor:	0.012	CYP2C9-substrate:	0.152
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.193
CYP3A4-inhibitor:	0.014	CYP3A4-substrate:	0.07

ADMET: Excretion

Clearance (CL):

3.535

Half-life (T1/2):

0.941

ADMET: Toxicity

hERG Blockers:	0.044	Human Hepatotoxicity (H-HT):	0.106
Drug-inuced Liver Injury (DILI):	0.786	AMES Toxicity:	0.064
Rat Oral Acute Toxicity:	0.186	Maximum Recommended Daily Dose:	0.004
Skin Sensitization:	0.126	Carcinogencity:	0.794
Eye Corrosion:	0.007	Eye Irritation:	0.983
Respiratory Toxicity:	0.143

*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
ENC003372		0.512			D07HBX		0.317
ENC001019		0.486			D0C4YC		0.302
ENC002334		0.459			D01WJL		0.302
ENC001324		0.400			D01CRB		0.265
ENC000162		0.361			D0N3UL		0.255
ENC005253		0.340			D0B3QM		0.255
ENC005755		0.340			D08HVR		0.255
ENC002433		0.333			D0BA6T		0.245
ENC004365		0.327			D0V9EN		0.240
ENC003873		0.319			D0GY5Z		0.240

*Note: the compound similarity was calculated by RDKIT.