4-(4-Hydroxyphenoxy)benzoic acid

Introduction

CAS No. :	500-76-5	MDL No. :	MFCD00059645
Formula :	C13H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KLXPCYHWTLAVLN-UHFFFAOYSA-N
M.W :	230.22	Pubchem ID :	615542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.94
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0342 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (Ali) :	-4.64
Solubility :	0.00531 mg/ml ; 0.0000231 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0796 mg/ml ; 0.000346 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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