2,2,6,6-Tetramethylpiperidin-4-one

Introduction

CAS No. :	826-36-8	MDL No. :	MFCD00005975
Formula :	C9H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWUXJYZVKZKLTJ-UHFFFAOYSA-N
M.W :	155.24	Pubchem ID :	13220
Synonyms :	2,2,6,6-Tetramethyl-4-piperidone	Chemical Name :	2,2,6,6-Tetramethylpiperidin-4-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.26
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	12.0 mg/ml ; 0.0774 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	33.1 mg/ml ; 0.213 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.296 mg/ml ; 0.00191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P272-P260-P270-P234-P264-P280-P390-P308+P311-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3259
Hazard Statements:	H302-H314-H371-H317-H290	Packing Group:	Ⅱ
GHS Pictogram:

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