3-(2-Methoxyethoxy)propanoic acid

Introduction

CAS No. :	149577-05-9	MDL No. :	MFCD09939037
Formula :	C6H12O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KWMXBFIAGYXCCC-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	16718874
Synonyms :		Chemical Name :	3-(2-Methoxyethoxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.9
TPSA :	55.76 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) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.57
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.0
Solubility :	147.0 mg/ml ; 0.992 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	110.0 mg/ml ; 0.74 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	28.2 mg/ml ; 0.19 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	3265
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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