3,6-Dioxaoctanedioic acid

Introduction

CAS No. :	23243-68-7	MDL No. :	MFCD00054502
Formula :	C6H10O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQWXKASOCUAEOW-UHFFFAOYSA-N
M.W :	178.14	Pubchem ID :	90039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.67
TPSA :	93.06 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) :	-8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	-0.88
Log Po/w (WLOGP) :	-0.81
Log Po/w (MLOGP) :	-1.4
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	-0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.07
Solubility :	210.0 mg/ml ; 1.18 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.59
Solubility :	45.5 mg/ml ; 0.256 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.27
Solubility :	335.0 mg/ml ; 1.88 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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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