tert-Butyl (1-acetylpiperidin-4-yl)carbamate

Introduction

CAS No. :	283167-28-2	MDL No. :	MFCD11844779
Formula :	C12H22N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YBNZMQXSIQUIHZ-UHFFFAOYSA-N
M.W :	242.32	Pubchem ID :	22741830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.21
TPSA :	58.64 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	5.68 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	3.84 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	5.2 mg/ml ; 0.0215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

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