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	Fusaric acid
	Molecular Formula	C10H13NO2
	IUPAC Name*	5-butylpyridine-2-carboxylic acid
	SMILES	CCCCC1=CN=C(C=C1)C(=O)O
	InChI	InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
	InChIKey	DGMPVYSXXIOGJY-UHFFFAOYSA-N
	Synonyms	fusaric acid; 5-Butylpicolinic acid; 536-69-6; 5-Butylpyridine-2-carboxylic acid; Fusarinic acid; 2-Pyridinecarboxylic acid, 5-butyl-; 5-Butyl-2-pyridinecarboxylic acid; Picolinic acid, 5-butyl-; 5-n-Butylpyridine-2-carboxylic acid; 5-Butyl-pyridine-2-carboxylic acid; CHEMBL24510; CHEBI:5199; JWJ963070N; NSC19870; TNP00268; NSC-19870; NCGC00015441-04; CAS-536-69-6; 5-Butylpyridine-3-carboxylic acid; HSDB 3487; EINECS 208-643-0; MFCD00006298; NSC 19870; BRN 0125804; UNII-JWJ963070N; Prestwick_233; 5-n-butylpicolinic acid; Prestwick0_000442; Prestwick1_000442; Prestwick2_000442; Prestwick3_000442; 5-n-butyl picolinic acid; Lopac-F-6513; DSSTox_CID_3085; FUSARIC ACID [MI]; FUSARIC ACID [JAN]; DSSTox_RID_76868; FUSARIC ACID [HSDB]; DSSTox_GSID_23085; Lopac0_000526; Oprea1_115508; WLN: T6NJ BVQ E4; 5-n-Butyl-2-picolinic acid; BSPBio_000484; 5-22-02-00384 (Beilstein Handbook Reference); MLS002153813; FUSARIC ACID [MART.]; SCHEMBL178006; SPBio_002423; BPBio1_000534; DTXSID5023085; HMS1569I06; HMS2096I06; HMS2230M05; HMS3261J13; HMS3369P03; ZINC1531682; Tox21_110149; Tox21_500526; BDBM50000439; STL564384; AKOS015891748; CCG-204616; Fusaric acid, from Gibberella fujikuroi; LP00526; SDCCGSBI-0050509.P002; NCGC00015441-01; NCGC00015441-02; NCGC00015441-03; NCGC00015441-05; NCGC00015441-06; NCGC00015441-07; NCGC00015441-08; NCGC00015441-10; NCGC00015441-15; NCGC00093919-01; NCGC00093919-02; NCGC00093919-03; NCGC00261211-01; AS-57621; SMR001233184; DB-052375; HY-128483; CS-0099145; EU-0100526; F0227; FT-0626585; A19903; F 6513; F-9000; T72585; 5-Butyl-pyridine-2-carboxylic acid (fusaric acid); Q905703; SR-01000075634; SR-01000075634-1; BRD-K87049188-001-03-6; Fusaric acid, for HPLC derivatization, >=99.0% (HPLC); 4-(ACETYLAMINO)-6-NITRO-1,3-BENZENEDICARBOXYLICACID; CQV
	CAS	536-69-6
	PubChem CID	3442
	ChEMBL ID	CHEMBL24510

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyridines and derivatives Subclass: Pyridinecarboxylic acids Direct Parent: 5-alkyl-2-carboxypyrimidi	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:	179.22	ALogp:	2.6
HBD:	1	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	50.2	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.773

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.638	MDCK Permeability:	0.00002200
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.333

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.293	Plasma Protein Binding (PPB):	79.25%
Volume Distribution (VD):	0.35	Fu:	19.73%

ADMET: Metabolism

CYP1A2-inhibitor:	0.162	CYP1A2-substrate:	0.136
CYP2C19-inhibitor:	0.079	CYP2C19-substrate:	0.06
CYP2C9-inhibitor:	0.088	CYP2C9-substrate:	0.315
CYP2D6-inhibitor:	0.021	CYP2D6-substrate:	0.124
CYP3A4-inhibitor:	0.02	CYP3A4-substrate:	0.06

ADMET: Excretion

Clearance (CL):

1.581

Half-life (T1/2):

0.702

ADMET: Toxicity

hERG Blockers:	0.126	Human Hepatotoxicity (H-HT):	0.427
Drug-inuced Liver Injury (DILI):	0.965	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.925	Maximum Recommended Daily Dose:	0.027
Skin Sensitization:	0.156	Carcinogencity:	0.055
Eye Corrosion:	0.013	Eye Irritation:	0.966
Respiratory Toxicity:	0.839

*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
ENC002111		0.644			D0S1NZ		0.354
ENC004033		0.604			D02HXS		0.350
ENC004034		0.604			D0T7US		0.301
ENC004035		0.604			D0P2GK		0.291
ENC004036		0.604			D0V8QT		0.290
ENC004143		0.419			D0B3QM		0.281
ENC000301		0.356			D0L7FM		0.279
ENC000056		0.356			D0L7UQ		0.278
ENC002450		0.346			D02AQY		0.276
ENC002237		0.345			D0BA6T		0.271

*Note: the compound similarity was calculated by RDKIT.