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	Vinylbital
	Molecular Formula	C11H16N2O3
	IUPAC Name*	5-ethenyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
	SMILES	CCCC(C)C1(C(=O)NC(=O)NC1=O)C=C
	InChI	InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)
	InChIKey	KGKJZEKQJQQOTD-UHFFFAOYSA-N
	Synonyms	Vinylbital; Vinylbitone; Butylvinal; Speda; Vinylbitalum; Bykonox; 2430-49-1; Optanox; Vinymal; Butyvinyl; JD-96; (-)-Vinylbital; Vinylbital, (+)-; Vinylbital, (-)-; 5-(1-Methylbutyl)-5-vinylbarbituric acid; KI0U0LRM1V; 3J2D3OVU7O; 3W58ITX06Q; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethenyl-5-(1-methylbutyl)-; Vinylbital (INN); Butyvinal; VINYLBITAL [INN]; 5-Ethenyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; Barbituric acid, 5-(1-methylbutyl)-5-vinyl-, (-)-; Vinilbital; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethenyl-5-(1-methylbutyl)-, (+)-; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethenyl-5-(1-methylbutyl)-, (-)-; 5767-33-9; 5821-16-9; Vinilbital [INN-Spanish]; Vinylbitalum [INN-Latin]; UNII-3W58ITX06Q; Vinylbital [INN:BAN:DCF]; EINECS 219-395-8; 5-ethenyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione; 5-(1-Methylbutyl)-5-vinylbarbitursaeure; VINYLBITAL [MI]; UNII-KI0U0LRM1V; UNII-3J2D3OVU7O; Barbituric acid, 5-(1-methylbutyl)-5-vinyl-; VINYLBITAL [MART.]; VINYLBITAL [WHO-DD]; SCHEMBL156714; JD96; CHEMBL2105552; DTXSID50862938; CHEBI:134922; DB13770; 5-Vinyl-5-(1-methylbutyl)-barbitursaure; D07321; Q410157; 5-(1-Methylbutyl)-5-vinyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-(pentan-2-yl)-5-vinylpyrimidine-2,4,6(1H,3H,5H)-trione; 5-Ethenyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimid inetrione; (+)-5-ETHENYL-5-(1-METHYLBUTYL)-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE; (-)-5-ETHENYL-5-(1-METHYLBUTYL)-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE
	CAS	2430-49-1
	PubChem CID	72135
	ChEMBL ID	CHEMBL2105552

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Diazines Subclass: Pyrimidines and pyrimidin Direct Parent: Barbituric acid derivativ	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:	224.26	ALogp:	2.0
HBD:	2	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	75.3	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.559

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.664	MDCK Permeability:	0.00007230
Pgp-inhibitor:	0.001	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	1	Plasma Protein Binding (PPB):	51.91%
Volume Distribution (VD):	0.785	Fu:	56.88%

ADMET: Metabolism

CYP1A2-inhibitor:	0.051	CYP1A2-substrate:	0.623
CYP2C19-inhibitor:	0.114	CYP2C19-substrate:	0.934
CYP2C9-inhibitor:	0.05	CYP2C9-substrate:	0.426
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.155
CYP3A4-inhibitor:	0.015	CYP3A4-substrate:	0.257

ADMET: Excretion

Clearance (CL):

0.524

Half-life (T1/2):

0.764

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.255
Drug-inuced Liver Injury (DILI):	0.071	AMES Toxicity:	0.422
Rat Oral Acute Toxicity:	0.966	Maximum Recommended Daily Dose:	0.128
Skin Sensitization:	0.09	Carcinogencity:	0.016
Eye Corrosion:	0.003	Eye Irritation:	0.015
Respiratory Toxicity:	0.146

*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
ENC000121		0.348			D00SJE		0.673
ENC004903		0.246			D0F0YZ		0.615
ENC002751		0.226			D0W0MF		0.585
ENC001229		0.217			D0A4JK		0.528
ENC004235		0.211			D05TMQ		0.528
ENC002257		0.206			D05BQK		0.527
ENC004512		0.203			D0R6BR		0.500
ENC002212		0.200			D06NSA		0.500
ENC002820		0.200			D0E0WQ		0.490
ENC000990		0.200			D0O3AB		0.464

*Note: the compound similarity was calculated by RDKIT.