2-Hydroxyacetic acid

Introduction

CAS No. :	79-14-1	MDL No. :	MFCD00004312
Formula :	C2H4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEMRFAOFKBGASW-UHFFFAOYSA-N
M.W :	76.05	Pubchem ID :	757
Synonyms :	Hydroxyethanoic acid;dicarbonous acid;Glycollic acid;hydroacetic acid;hydroxyacetic acid	Chemical Name :	2-Hydroxyacetic acid

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	14.66
TPSA :	57.53 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.24
Log Po/w (XLOGP3) :	-1.11
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-0.81
Consensus Log Po/w :	-0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.45
Solubility :	216.0 mg/ml ; 2.84 mol/l
Class :	Highly soluble
Log S (Ali) :	0.39
Solubility :	188.0 mg/ml ; 2.47 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.04
Solubility :	844.0 mg/ml ; 11.1 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H314-H332	Packing Group:	Ⅱ
GHS Pictogram:

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