Methyl 2-hydroxyacetate

Introduction

CAS No. :	96-35-5	MDL No. :	MFCD00004667
Formula :	C3H6O3	Boiling Point :	-
Linear Structure Formula :	CH2(OH)COOCH3	InChI Key :	GSJFXBNYJCXDGI-UHFFFAOYSA-N
M.W :	90.08	Pubchem ID :	66774
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	18.98
TPSA :	46.53 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	-0.85
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.07
Solubility :	107.0 mg/ml ; 1.18 mol/l
Class :	Highly soluble
Log S (Ali) :	0.03
Solubility :	97.0 mg/ml ; 1.08 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.31
Solubility :	184.0 mg/ml ; 2.05 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P270-P280-P301+P312-P330-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H302-H227	Packing Group:	N/A
GHS Pictogram:

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