2-((4-(Carboxymethyl)phenoxy)methyl)benzoic acid

Introduction

CAS No. :	55453-89-9	MDL No. :	MFCD16619181
Formula :	C16H14O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BCYWXPITXHFIQM-UHFFFAOYSA-N
M.W :	286.28	Pubchem ID :	12292309
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.93
TPSA :	83.83 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.741 mg/ml ; 0.00259 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.388 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0178 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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

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