tert-Butyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate

Introduction

CAS No. :	414910-15-9	MDL No. :	MFCD03930967
Formula :	C13H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IREXWNMKXDFMFW-UHFFFAOYSA-N
M.W :	254.33	Pubchem ID :	968936
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.91
TPSA :	49.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	6.16 mg/ml ; 0.0242 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	8.62 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	19.6 mg/ml ; 0.0769 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

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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