2,2-Dihydroxyacetic acid

Introduction

CAS No. :	563-96-2	MDL No. :	MFCD00127974
Formula :	C2H4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOOYVEVEDVVKGD-UHFFFAOYSA-N
M.W :	92.05	Pubchem ID :	15620607
Synonyms :	Glyoxylic acid monohydrate

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	15.82
TPSA :	77.76 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) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.17
Log Po/w (XLOGP3) :	-1.42
Log Po/w (WLOGP) :	-1.62
Log Po/w (MLOGP) :	-1.81
Log Po/w (SILICOS-IT) :	-1.3
Consensus Log Po/w :	-1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.55
Solubility :	327.0 mg/ml ; 3.55 mol/l
Class :	Highly soluble
Log S (Ali) :	0.29
Solubility :	179.0 mg/ml ; 1.95 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.94
Solubility :	8040.0 mg/ml ; 87.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P261-P264-P272-P280-P302+P352-P305+P351+P338+P310-P333+P313-P390-P406-P501	UN#:	3261
Hazard Statements:	H290-H315-H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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