4,4-(Ethane-1,2-diyl)bis(morpholine-2,6-dione)

Introduction

CAS No. :	23911-25-3	MDL No. :	MFCD00074963
Formula :	C10H12N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	POLIXZIAIMAECK-UHFFFAOYSA-N
M.W :	256.21	Pubchem ID :	513917
Synonyms :		Chemical Name :	4,4-(Ethane-1,2-diyl)bis(morpholine-2,6-dione)

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.55
TPSA :	93.22 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) :	-8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	-3.0
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	-0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	41.0 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (Ali) :	-0.79
Solubility :	41.3 mg/ml ; 0.161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.62
Solubility :	61.3 mg/ml ; 0.239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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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