tert-Butyl 4-(2-(methylamino)ethyl)piperazine-1-carboxylate

Introduction

CAS No. :	539822-98-5	MDL No. :	MFCD09758985
Formula :	C12H25N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRUJRVAXEALDLJ-UHFFFAOYSA-N
M.W :	243.35	Pubchem ID :	23081391
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.82
TPSA :	44.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	13.3 mg/ml ; 0.0548 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	24.3 mg/ml ; 0.0998 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	3.71 mg/ml ; 0.0152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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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