1-tert-Butyl 3-methyl 5-oxopiperazine-1,3-dicarboxylate

Introduction

CAS No. :	315493-43-7	MDL No. :	N/A
Formula :	C11H18N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQTDIZOVFWSTBE-UHFFFAOYSA-N
M.W :	258.27	Pubchem ID :	59817704
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.6
TPSA :	84.94 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	15.2 mg/ml ; 0.0588 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	7.59 mg/ml ; 0.0294 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	24.9 mg/ml ; 0.0964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.99

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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