4,4'-[(1S)-1-Methyl-1,2-ethanediyl]bis-2,6-piperazinedione

Introduction

CAS No. :	24584-09-6	MDL No. :	MFCD00866449
Formula :	C11H16N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMKDZUISNHGIBY-ZETCQYMHSA-N
M.W :	268.27	Pubchem ID :	71384
Synonyms :	ICRF-187;ADR-529;Zinecard. Foreign brand names: Cardioxane Savene.;US brand names: Totect;Cardioxane;Cardioxan;Zinecard;Totect®;NSC-169780	Chemical Name :	4,4'-[(1S)-1-Methyl-1,2-ethanediyl]bis-2,6-piperazinedione

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.62
TPSA :	98.82 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-1.4
Log Po/w (WLOGP) :	-4.23
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	-1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	101.0 mg/ml ; 0.377 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	180.0 mg/ml ; 0.67 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	14.3 mg/ml ; 0.0535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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