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

Introduction

CAS No. :	208167-83-3	MDL No. :	MFCD08443993
Formula :	C11H21ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYOWELLYEZMECA-UHFFFAOYSA-N
M.W :	248.75	Pubchem ID :	22106269
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 :	73.01
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.72

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 :	2.47 mg/ml ; 0.00992 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	3.88 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.53 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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

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