tert-Butyl 2-(piperazin-1-yl)acetate

Introduction

CAS No. :	112257-22-4	MDL No. :	MFCD06659535
Formula :	C10H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JOJBGPBSHQZRDA-UHFFFAOYSA-N
M.W :	200.28	Pubchem ID :	2757326
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.92
TPSA :	41.57 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	14.5 mg/ml ; 0.0726 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	22.3 mg/ml ; 0.111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	4.12 mg/ml ; 0.0206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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