(3R,6R)-1-tert-Butyl 3-methyl 6-methylpiperazine-1,3-dicarboxylate

Introduction

CAS No. :	2349395-78-2	MDL No. :	MFCD32644572
Formula :	C12H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIHYZZRVLQMHEO-RKDXNWHRSA-N
M.W :	258.31	Pubchem ID :	138720917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.21
TPSA :	67.87 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	5.91 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	3.66 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	13.5 mg/ml ; 0.0521 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.37

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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