2-((4-Methoxybenzyl)oxy)acetic acid

Introduction

CAS No. :	88920-24-5	MDL No. :	MFCD01861881
Formula :	C10H12O4	Boiling Point :	No data available
Linear Structure Formula :	CH3OC6H4CH2OCH2COOH	InChI Key :	XNXTXCKLOBWPQA-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	10856393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.37
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.4 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.44 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.691 mg/ml ; 0.00352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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

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