1-(tert-Butyl)piperidin-4-one

Introduction

CAS No. :	1465-76-5	MDL No. :	MFCD03411608
Formula :	C9H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKPMJJGLSFUOPK-UHFFFAOYSA-N
M.W :	155.24	Pubchem ID :	73840
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.31
TPSA :	20.31 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	10.3 mg/ml ; 0.0665 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	30.7 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.18 mg/ml ; 0.0205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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