1-(tert-Butoxycarbonyl)-3,3-dimethyl-4-oxopiperidine

Introduction

CAS No. :	324769-06-4	MDL No. :	MFCD09880282
Formula :	C12H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXCAGVCUIHYAGH-UHFFFAOYSA-N
M.W :	227.30	Pubchem ID :	22278899
Synonyms :		Chemical Name :	1-(tert-Butoxycarbonyl)-3,3-dimethyl-4-oxopiperidine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.15
TPSA :	46.61 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.29 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.09
Solubility :	1.86 mg/ml ; 0.00819 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.56 mg/ml ; 0.00685 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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