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	Cyclobarbital
	Molecular Formula	C12H16N2O3
	IUPAC Name*	5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
	SMILES	CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2
	InChI	InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
	InChIKey	WTYGAUXICFETTC-UHFFFAOYSA-N
	Synonyms	CYCLOBARBITAL; Cyclobarbitone; Hexemal; Ethylhexabital; Phanodorm; 52-31-3; Tetrahydrophenobarbital; Amnosed; Cavonyl; Cyclodorm; Fanodormo; Namuron; Palinum; Philodorm; Pralumin; Sonaform; Adorm; Irifan; Pro-Sonil; Cyclobarbitol; Cyclobarbiton; Cyklodorm; Phanodorn; Ciclobarbital; Hypnoval; 5-(1-Cyclohexen-1-yl)-5-ethylbarbituric acid; Cyclobarbital [INN]; Cyclohexenyl-ethyl barbituric acid; 5-Ethyl-5-cyclohexenylbarbituric acid; 5-(1-Cyclohexenyl)-5-ethylbarbituric acid; 5-(1-Cyclohexen-1-yl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 0M8A98AD9H; Cyclobarbitonum; Cyclohexal; 2,4,6-(1H,3H,5H)-Pyrimidinetrione, 5-(1-cyclohexen-1-yl)-5-ethyl-; Barbituric acid, 5-(1-cyclohexen-1-yl)-5-ethyl-; Cyclobarbital (INN); Fanodorm; Hexemalum; Praelumin; Sonoform; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-cyclohexen-1-yl)-5-ethyl-; Cyclobarbitalum; Ciclobarbital [INN-Spanish]; Cyclobarbitalum [INN-Latin]; Cyclobarbitone [BAN]; EINECS 200-138-3; UNII-0M8A98AD9H; Cyclobarbital [INN:BAN:NF]; Zyklohexenylaethylbarbitursaeure; Ciclobarbital (TN); 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione; CYCLOBARBITAL [MI]; BIDD:PXR0072; CYCLOBARBITAL [MART.]; SCHEMBL157224; CYCLOBARBITAL [WHO-DD]; CHEMBL268164; DTXSID9022865; SCHEMBL23533905; CHEBI:134957; ZINC5651565; DB13737; D07323; 5-CYCLOHEX-1-ENYL-5-ETHYL-BARBITURIC ACID; Q416966; 5-Cyclohexenyl-5-A currencythyl-barbitursA currencyure; 2-Ethyl-6-(furan-2-yl)-4,5-dihydropyridazin-3(2H)-one; 5-cyclohex-1-en-1-yl-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione
	CAS	52-31-3
	PubChem CID	5838
	ChEMBL ID	CHEMBL268164

*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:	236.27	ALogp:	1.8
HBD:	2	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	75.3	Aromatic Rings:	2
Heavy Atoms:	17	QED Weighted:	0.566

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.999	MDCK Permeability:	0.00004150
Pgp-inhibitor:	0.013	Pgp-substrate:	0.036
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.999	Plasma Protein Binding (PPB):	54.45%
Volume Distribution (VD):	0.711	Fu:	43.09%

ADMET: Metabolism

CYP1A2-inhibitor:	0.043	CYP1A2-substrate:	0.655
CYP2C19-inhibitor:	0.199	CYP2C19-substrate:	0.934
CYP2C9-inhibitor:	0.101	CYP2C9-substrate:	0.908
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.11
CYP3A4-inhibitor:	0.011	CYP3A4-substrate:	0.118

ADMET: Excretion

Clearance (CL):

0.024

Half-life (T1/2):

0.694

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.102
Drug-inuced Liver Injury (DILI):	0.179	AMES Toxicity:	0.898
Rat Oral Acute Toxicity:	0.848	Maximum Recommended Daily Dose:	0.127
Skin Sensitization:	0.029	Carcinogencity:	0.072
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.9

*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
ENC000698		0.348			D03WAJ		0.940
ENC001339		0.265			D00ETS		0.500
ENC001318		0.259			D0Y7RW		0.469
ENC001229		0.258			D0E0WQ		0.421
ENC003728		0.227			D0A4JK		0.387
ENC003479		0.227			D0O3AB		0.381
ENC005740		0.222			D0R6BR		0.369
ENC005741		0.222			D0F0YZ		0.369
ENC000450		0.218			D0W0MF		0.348
ENC000965		0.216			D05TMQ		0.344

*Note: the compound similarity was calculated by RDKIT.