2,2'-Oxydiacetic acid

Introduction

CAS No. :	110-99-6	MDL No. :	MFCD00004309
Formula :	C4H6O5	Boiling Point :	-
Linear Structure Formula :	(HOOCCH2)2O	InChI Key :	QEVGZEDELICMKH-UHFFFAOYSA-N
M.W :	134.09	Pubchem ID :	8088
Synonyms :		Chemical Name :	2,2'-Oxydiacetic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.97
TPSA :	83.83 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.16
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	-0.83
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	-0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.05
Solubility :	151.0 mg/ml ; 1.13 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.55
Solubility :	37.4 mg/ml ; 0.279 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.85
Solubility :	960.0 mg/ml ; 7.16 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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