(S)-1,4-Dioxane-2-carboxylic acid

Introduction

CAS No. :	1821739-82-5	MDL No. :	MFCD26954726
Formula :	C5H8O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VGBAYGFELCUXBS-BYPYZUCNSA-N
M.W :	132.11	Pubchem ID :	28952354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.98
TPSA :	55.76 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-0.67
Log Po/w (WLOGP) :	-0.51
Log Po/w (MLOGP) :	-1.23
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	-0.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.17
Solubility :	89.1 mg/ml ; 0.675 mol/l
Class :	Very soluble
Log S (Ali) :	-0.03
Solubility :	124.0 mg/ml ; 0.94 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.42
Solubility :	349.0 mg/ml ; 2.64 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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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