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	2,2,6,6-Tetramethyl-4-piperidone
	Molecular Formula	C9H17NO
	IUPAC Name*	2,2,6,6-tetramethylpiperidin-4-one
	SMILES	CC1(CC(=O)CC(N1)(C)C)C
	InChI	InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3
	InChIKey	JWUXJYZVKZKLTJ-UHFFFAOYSA-N
	Synonyms	Triacetonamine; 826-36-8; 2,2,6,6-Tetramethyl-4-piperidone; 2,2,6,6-tetramethylpiperidin-4-one; Vincubine; Triacetone amine; Triacetonamin; 2,2,6,6-Tetramethyl-4-piperidinone; Vincubina; Tempidon; 2,2,6,6-Tetramethyl-4-oxopiperidine; 4-Piperidinone, 2,2,6,6-tetramethyl-; Odoratine; Trojacetonoaminy; 2,2,6,6-Tetramethylpiperidone; 4-Oxo-2,2,6,6-tetramethylpiperidine; TMPone; 2,2,6,6-Tetramethylpiperidinone; Triacetoneamine; 2,2,6,6-Tetramethyl-piperidin-4-one; NSC 16579; 4-Oxo-2,2,6,6-tetramethyl-4-piperidone; 4-PIPERIDONE, 2,2,6,6-TETRAMETHYL-; 2K4430S3XP; NSC-16579; Trojacetonoaminy [Polish]; Tetramethylpiperidinone; EINECS 212-554-2; BRN 0112665; UNII-2K4430S3XP; Odoratin?; EC 212-554-2; Ikh 196; DSSTox_CID_21527; DSSTox_RID_79766; DSSTox_GSID_41527; Oprea1_386573; SCHEMBL38953; 5-21-06-00538 (Beilstein Handbook Reference); 2,2,6,6-tetramethylpiperidone-4-toluene-p- sulfonate; CHEMBL117614; IKH-19; DTXSID4041527; JWUXJYZVKZKLTJ-UHFFFAOYSA-; 2,6,6-Tetramethyl-4-piperidone; CHEBI:177813; 2,6,6-Tetramethyl-4-piperidinone; 2,2,6,6-teramethyl-4-piperidone; HY-N1131; NSC16579; STR06804; ZINC1747064; 2,2,6,6-Tetramethyl-g-piperidone; 2,6,6-Tetramethyl-4-oxopiperidine; Tox21_300816; CCG-44306; MFCD00005975; STK256617; AKOS000120903; AC-2702; SB74533; 2,2,6, 6-Tetramethyl-4-piperidinone; NCGC00248182-01; NCGC00248182-02; NCGC00254720-01; CAS-826-36-8; 2,2,6,6-Tetramethyl-4-piperidone, 95%; TO0127900; CS-0016419; FT-0609128; S4859; T1424; EN300-18105; 26T368; P19976; AB00375601-03; Q6120732; SR-01000634150-1; W-104169; F8889-5387; Z1250100692
	CAS	826-36-8
	PubChem CID	13220
	ChEMBL ID	CHEMBL117614

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Piperidines Subclass: Piperidinones Direct Parent: Piperidinones	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:	155.24	ALogp:	0.5
HBD:	1	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	29.1	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.58

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.608	MDCK Permeability:	0.00002350
Pgp-inhibitor:	0.005	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.131
30% Bioavailability (F30%):	0.07

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.945	Plasma Protein Binding (PPB):	23.41%
Volume Distribution (VD):	1.141	Fu:	81.50%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.183
CYP2C19-inhibitor:	0.02	CYP2C19-substrate:	0.924
CYP2C9-inhibitor:	0.001	CYP2C9-substrate:	0.449
CYP2D6-inhibitor:	0.49	CYP2D6-substrate:	0.901
CYP3A4-inhibitor:	0.004	CYP3A4-substrate:	0.476

ADMET: Excretion

Clearance (CL):

6.101

Half-life (T1/2):

0.808

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.175
Drug-inuced Liver Injury (DILI):	0.028	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.019	Maximum Recommended Daily Dose:	0.92
Skin Sensitization:	0.648	Carcinogencity:	0.129
Eye Corrosion:	0.316	Eye Irritation:	0.175
Respiratory Toxicity:	0.858

*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
ENC001332		0.340			D0H1QY		0.295
ENC002322		0.339			D0Q4XQ		0.227
ENC000146		0.317			D0V8HA		0.224
ENC000481		0.295			D0U4VT		0.205
ENC001193		0.283			D0Q6NZ		0.175
ENC002418		0.278			D0Z1XD		0.171
ENC002262		0.268			D0U3GL		0.171
ENC001370		0.260			D05OQJ		0.170
ENC002058		0.259			D0N0RU		0.167
ENC005896		0.259			D09JBP		0.167

*Note: the compound similarity was calculated by RDKIT.