2-Methoxypropionic acid

Introduction

CAS No. :	4324-37-2	MDL No. :	MFCD00126928
Formula :	C4H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICPWFHKNYYRBSZ-UHFFFAOYSA-N
M.W :	104.11	Pubchem ID :	92209
Synonyms :		Chemical Name :	2-Methoxypropionic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	24.2
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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	41.7 mg/ml ; 0.4 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	26.1 mg/ml ; 0.251 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.26
Solubility :	187.0 mg/ml ; 1.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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