(3S,6S)-3,6-Diisopropylpiperazine-2,5-dione

Introduction

CAS No. :	19943-16-9	MDL No. :	MFCD00190694
Formula :	C10H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGMAWEIDGADSAC-YUMQZZPRSA-N
M.W :	198.26	Pubchem ID :	7075896
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.9
TPSA :	58.2 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	-0.48
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	0.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.92 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	1.12 mg/ml ; 0.00566 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.73 mg/ml ; 0.00871 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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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