cis-3,6-Bis(2-hydroxyethyl)piperazine-2,5-dione

Introduction

CAS No. :	28814-72-4	MDL No. :	MFCD03788820
Formula :	C8H14N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YCISBBFTTVKSNK-WDSKDSINSA-N
M.W :	202.21	Pubchem ID :	736869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	54.61
TPSA :	98.66 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) :	-8.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	-1.89
Log Po/w (WLOGP) :	-3.03
Log Po/w (MLOGP) :	-1.91
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	-1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.36
Solubility :	464.0 mg/ml ; 2.3 mol/l
Class :	Highly soluble
Log S (Ali) :	0.34
Solubility :	441.0 mg/ml ; 2.18 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	26.4 mg/ml ; 0.131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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