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	Metaxalone
	Molecular Formula	C12H15NO3
	IUPAC Name*	5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one
	SMILES	CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C
	InChI	InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)
	InChIKey	IMWZZHHPURKASS-UHFFFAOYSA-N
	Synonyms	METAXALONE; 1665-48-1; Skelaxin; Zorane; Methaxalonum; Metaxalon; Methoxolone; 5-((3,5-Dimethylphenoxy)methyl)oxazolidin-2-one; Metazalone; Metazolone; Metaxolone; AHR-438; 5-[(3,5-Dimethylphenoxy)methyl]-1,3-oxazolidin-2-one; Metaxalonum [Latin]; Metassalone [DCIT]; 2-Oxazolidinone, 5-[(3,5-dimethylphenoxy)methyl]-; AHR 438; Metaxalonum [INN-Latin]; Metaxalona [INN-Spanish]; NSC 170959; 5-(3,5-Xyloloxymethyl)oxazolidin-2-one; CL 39,148; 5-[(3,5-Xylyloxy)methyl]-2-oxazolidinone; Flexura; 2-Oxazolidinone, 5-((3,5-xylyloxy)methyl)-; 5-((3,5-Dimethylphenoxy)methyl)-2-oxazolidinone; 5-((3,5-Xylyloxy)methyl)-2-oxazolidinone; MFCD00867700; NSC170959; 5-[(3,5-dimethylphenoxy)methyl]oxazolidin-2-one; NSC-170959; 2-Oxazolidinone, 5-((3,5-dimethylphenoxy)methyl)-; 5-(3,5-dimethylphenoxymethyl)-1,3-oxazolidin-2-one; MLS003106749; 1NMA9J598Y; CHEBI:6797; 5-[(3,5-Dimethylphenoxy)methyl]-2-oxazolidinone; NCGC00095116-01; DSSTox_CID_3269; 2-Oxazolidinone, 5-[(3,5-xylyloxy)methyl]-; DSSTox_RID_76949; DSSTox_GSID_23269; Metaxalona [Spanish]; Metassalone; Metaxalona; Metaxalonum; CAS-1665-48-1; Metaxalone [USAN:INN:BAN]; HSDB 3236; SR-05000001978; EINECS 216-777-6; 5-((3,5-Dimethylphenoxy)methyl)-1,3-oxazolidin-2-one; BRN 0884592; UNII-1NMA9J598Y; .meta.Xalone; .meta.Zalone; .meta.Zolone; .meta.Xalon; Skelaxin (TN); Spectrum_001741; METAXALONE [MI]; SpecPlus_000656; Metaxalone (USP/INN); METAXALONE [INN]; Spectrum2_000548; Spectrum3_001666; Spectrum4_000612; Spectrum5_001685; METAXALONE [HSDB]; METAXALONE [USAN]; METAXALONE [VANDF]; 5-(3,5-dimethylphenoxymethyl)-2-oxazolidinone; METAXALONE [MART.]; METAXALONE [USP-RS]; METAXALONE [WHO-DD]; Oprea1_438855; SCHEMBL34908; BSPBio_003451; KBioGR_001164; KBioSS_002221; DivK1c_006752; SPECTRUM1504229; SPBio_000595; AHR438; GTPL7609; CHEMBL1079604; DTXSID3023269; METAXALONE [ORANGE BOOK]; Metaxalone, >=98% (HPLC); KBio1_001696; KBio2_002221; KBio2_004789; KBio2_007357; KBio3_002671; HMS1922H07; HMS2093C22; METAXALONE [USP MONOGRAPH]; Pharmakon1600-01504229; BCP28377; HY-B0678; Tox21_111428; WLN: T5MVOTJ D1OR C1 E1; 2-Oxazolidinone,5-xylyloxy)methyl]-; CCG-39592; NSC758703; s3730; STL450994; STL451511; AKOS009035315; Tox21_111428_1; DB00660; FS-3218; NSC-758703; NCGC00095116-02; NCGC00095116-03; NCGC00095116-05; SMR001821638; SY052772; SBI-0052859.P002; 2-Oxazolidinone,5-dimethylphenoxy)methyl]-; DB-043656; AM20060525; FT-0603568; M2578; 5-(3,5-dimethylphenoxy)methyl-2-oxazolidinone; C07934; D00773; EN300-119839; AB00053284_04; 665M481; A810747; J-010295; Q6823309; SR-05000001978-1; SR-05000001978-3; BRD-A94709349-001-02-6; BRD-A94709349-001-03-4; Z106952910; 5-[(3,5-Dimethylphenoxy)methyl]-1,3-oxazolidin-2-one #; 5-{[(3,5-dimethylphenyl)oxy]methyl}-1,3-oxazolidin-2-one; 5-[(3,5-dimethylphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-ol; Metaxalone, United States Pharmacopeia (USP) Reference Standard; 105801-80-7
	CAS	1665-48-1
	PubChem CID	15459
	ChEMBL ID	CHEMBL1079604

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenol ethers Subclass: No Rank at Level Subclass Direct Parent: Phenol ethers	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:	221.25	ALogp:	2.2
HBD:	1	HBA:	3
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	47.6	Aromatic Rings:	2
Heavy Atoms:	16	QED Weighted:	0.852

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.391	MDCK Permeability:	0.00007690
Pgp-inhibitor:	0.001	Pgp-substrate:	0.044
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.975	Plasma Protein Binding (PPB):	86.32%
Volume Distribution (VD):	0.604	Fu:	9.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.636	CYP1A2-substrate:	0.177
CYP2C19-inhibitor:	0.741	CYP2C19-substrate:	0.789
CYP2C9-inhibitor:	0.123	CYP2C9-substrate:	0.32
CYP2D6-inhibitor:	0.095	CYP2D6-substrate:	0.877
CYP3A4-inhibitor:	0.368	CYP3A4-substrate:	0.327

ADMET: Excretion

Clearance (CL):

9.174

Half-life (T1/2):

0.789

ADMET: Toxicity

hERG Blockers:	0.047	Human Hepatotoxicity (H-HT):	0.696
Drug-inuced Liver Injury (DILI):	0.153	AMES Toxicity:	0.622
Rat Oral Acute Toxicity:	0.031	Maximum Recommended Daily Dose:	0.186
Skin Sensitization:	0.62	Carcinogencity:	0.829
Eye Corrosion:	0.004	Eye Irritation:	0.06
Respiratory Toxicity:	0.039

*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
ENC000692		0.440			D0S5CH		1.000
ENC000242		0.353			D0FA2O		0.227
ENC001186		0.338			D0V9JR		0.218
ENC000736		0.316			D07TGY		0.215
ENC002445		0.314			D07GRH		0.208
ENC004151		0.306			D05VIX		0.208
ENC005186		0.301			D0NG7O		0.207
ENC006021		0.292			D0Y4DY		0.205
ENC001355		0.279			D07MGA		0.205
ENC003683		0.269			D06GDY		0.196

*Note: the compound similarity was calculated by RDKIT.