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	4-Methylmorpholine
	Molecular Formula	C5H11NO
	IUPAC Name*	4-methylmorpholine
	SMILES	CN1CCOCC1
	InChI	InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3
	InChIKey	SJRJJKPEHAURKC-UHFFFAOYSA-N
	Synonyms	4-Methylmorpholine; N-METHYLMORPHOLINE; 109-02-4; Morpholine, 4-methyl-; Methylmorpholine; 1-Methylmorpholine; 4-methylmorpholin; Morpholine, N-methyl-; N-methyl morpholine; 4-Methylmorfolin; NSC 9382; 4-methyl-morpholine; 11P91ANU5X; NMM; NSC-9382; DSSTox_CID_9146; DSSTox_RID_78682; DSSTox_GSID_29146; 4-Methylmorfolin [Czech]; N-Methylmorpholin; N-methyl morpholine hydrochloride; CAS-109-02-4; CCRIS 6691; EINECS 203-640-0; UN2535; UNII-11P91ANU5X; AI3-24289; 4methylmorpholine; methyl-morpholine; N-methylmopholine; N-methylmorphline; N-methymorpholine; N-metylmorpholine; 4-methlmorpholine; 4-methylmopholine; 4-methymorpholine; N-methyhnorpholine; N-methyimorpholine; Texacat NMM; 4-methyimorpholine; 4-Methyl-1-oxa-4-azacyclohexane; N-methyl morpholin; N-methyl-mopholine; N-methyl-morpholin; N-metyl-morpholine; 4-methyl morpholin; N -methylmorpholine; N- methylmorpholine; N--methylmorpholine; N-mehtyl morpholine; N-methylmor-pholine; N-methylmorpho-line; p-Methyl morpholine; 4 -methylmorpholine; 4-methyl morpholine; MFCD00006175; 4-N-methylmorpholine; N- methyl morpholine; N-methyl -morpholine; 4-(methyl)morpholine; morpholine, 4-methyl; EC 203-640-0; SCHEMBL4622; WLN: T6N DOTJ A1; 4-Methylmorpholine, redistilled; N-METHYLMORPHOLINE [MI]; CHEMBL2448839; DTXSID9029146; NSC9382; BCP31356; STR02354; Tox21_202412; Tox21_303402; STL294217; ZINC19230118; AKOS000118797; UN 2535; 4-Methylmorpholine or n-methylmorpholine; NCGC00249222-01; NCGC00257448-01; NCGC00259961-01; BP-20398; 4-Methylmorpholine, ReagentPlus(R), 99%; DB-059805; FT-0648820; FT-0658371; FT-0701320; M0370; 4-Methylmorpholine, purum, >=98.0% (GC); EN300-18961; N-Methyl morphofine pound>>Morpholine, 4-methyl-; N-Methylmorpholine, SAJ special grade, >=99.0%; J-002223; J-515790; Q2542075; F0001-0190; 4-Methylmorpholine, purified by redistillation, >=99.5%; 4-Methylmorpholine or n-methylmorpholine [UN2535] [Flammable liquid]; 4-Methylmorpholine, BioXtra, suitable for protein sequencing, >=99.5% (GC)
	CAS	109-02-4
	PubChem CID	7972
	ChEMBL ID	CHEMBL2448839

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Oxazinanes Subclass: Morpholines Direct Parent: Morpholines	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:	101.15	ALogp:	-0.3
HBD:	0	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	12.5	Aromatic Rings:	1
Heavy Atoms:	7	QED Weighted:	0.437

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.388	MDCK Permeability:	0.00001010
Pgp-inhibitor:	0	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.292
30% Bioavailability (F30%):	0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.962	Plasma Protein Binding (PPB):	9.79%
Volume Distribution (VD):	1.178	Fu:	89.97%

ADMET: Metabolism

CYP1A2-inhibitor:	0.031	CYP1A2-substrate:	0.216
CYP2C19-inhibitor:	0.023	CYP2C19-substrate:	0.934
CYP2C9-inhibitor:	0.002	CYP2C9-substrate:	0.259
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.87
CYP3A4-inhibitor:	0.003	CYP3A4-substrate:	0.202

ADMET: Excretion

Clearance (CL):

7.833

Half-life (T1/2):

0.512

ADMET: Toxicity

hERG Blockers:	0.031	Human Hepatotoxicity (H-HT):	0.07
Drug-inuced Liver Injury (DILI):	0.028	AMES Toxicity:	0.075
Rat Oral Acute Toxicity:	0.403	Maximum Recommended Daily Dose:	0.016
Skin Sensitization:	0.836	Carcinogencity:	0.893
Eye Corrosion:	0.969	Eye Irritation:	0.934
Respiratory Toxicity:	0.829

*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
ENC000895		0.355			D09TPF		0.242
ENC001185		0.326			D01ZSO		0.241
ENC000615		0.234			D05UVD		0.234
ENC000579		0.233			D06RCB		0.234
ENC000751		0.222			D0V4UF		0.224
ENC001384		0.216			D0W8SJ		0.214
ENC004066		0.184			D07UYO		0.205
ENC000817		0.161			D00UYE		0.183
ENC001488		0.159			D0M7BT		0.172
ENC004863		0.158			D05AFX		0.169

*Note: the compound similarity was calculated by RDKIT.