Sodium 2-hydroxy-2-(4-hydroxyphenyl)acetate

Introduction

CAS No. :	69322-01-6	MDL No. :	MFCD00210665
Formula :	C8H7NaO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HPQVZCCKGRTPLU-UHFFFAOYSA-M
M.W :	190.13	Pubchem ID :	23663713
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.23
TPSA :	80.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.88
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	-1.15
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	-1.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	7.27 mg/ml ; 0.0383 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	5.3 mg/ml ; 0.0279 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	41.3 mg/ml ; 0.217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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