2-Hydroxy-6-(4-hydroxyphenethyl)benzoic acid

Introduction

CAS No. :	23255-59-6	MDL No. :	MFCD24368585
Formula :	C15H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFSQDOUEUWXRSL-UHFFFAOYSA-N
M.W :	258.27	Pubchem ID :	161413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	71.71
TPSA :	77.76 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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.036 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (Ali) :	-4.83
Solubility :	0.00385 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0289 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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

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