Sodium 2-hydroxybenzoate

Introduction

CAS No. :	54-21-7	MDL No. :	MFCD00002440
Formula :	C7H5NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ABBQHOQBGMUPJH-UHFFFAOYSA-M
M.W :	160.10	Pubchem ID :	16760658
Synonyms :	Salicylic acid sodium salt;2-Hydroxybenzoic acid sodium salt;Magsalyl;Kerosal;Kerasalicyl	Chemical Name :	Sodium 2-hydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.48
TPSA :	60.36 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.28
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	-0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.408 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.11 mg/ml ; 0.000686 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	10.9 mg/ml ; 0.0681 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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