tert-Butyl 3-cyanopiperazine-1-carboxylate

Introduction

CAS No. :	859518-35-7	MDL No. :	MFCD09991479
Formula :	C10H17N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CBFXRUGJRMBDFG-UHFFFAOYSA-N
M.W :	211.26	Pubchem ID :	53487922
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.06
TPSA :	65.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	15.7 mg/ml ; 0.0744 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	12.9 mg/ml ; 0.061 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	15.3 mg/ml ; 0.0726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

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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