1-tert-Butyl 4-methyl piperazine-1,4-dicarboxylate

Introduction

CAS No. :	219509-79-2	MDL No. :	MFCD04038709
Formula :	C11H20N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QANARYJGEGFNNQ-UHFFFAOYSA-N
M.W :	244.29	Pubchem ID :	11118267
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.88
TPSA :	59.08 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	7.34 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	5.97 mg/ml ; 0.0245 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	55.4 mg/ml ; 0.227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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