3-Methoxypropanoic acid

Introduction

CAS No. :	2544-06-1	MDL No. :	MFCD00042654
Formula :	C4H8O3	Boiling Point :	No data available
Linear Structure Formula :	CH3OCH2CH2COOH	InChI Key :	YSIKHBWUBSFBRZ-UHFFFAOYSA-N
M.W :	104.11	Pubchem ID :	134442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	98.8 mg/ml ; 0.949 mol/l
Class :	Very soluble
Log S (Ali) :	-0.09
Solubility :	84.1 mg/ml ; 0.808 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	79.2 mg/ml ; 0.76 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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