tert-Butyl 4-(2-bromoethyl)piperazine-1-carboxylate

Introduction

CAS No. :	655225-01-7	MDL No. :	MFCD07367890
Formula :	C11H21BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWSFZKCIZFXAFT-UHFFFAOYSA-N
M.W :	293.20	Pubchem ID :	15946441
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.08
TPSA :	32.78 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	1.2 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	3.05 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.79 mg/ml ; 0.0061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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