Sodium 4-hydroxybenzenesulfonate dihydrate

Introduction

CAS No. :	10580-19-5	MDL No. :	MFCD00150724
Formula :	C6H9NaO6S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SXONATFNYJWFNK-UHFFFAOYSA-M
M.W :	232.19	Pubchem ID :	23666329
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.57
TPSA :	104.27 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) :	-9.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.19
Log Po/w (XLOGP3) :	-2.78
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	-2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.22
Solubility :	386.0 mg/ml ; 1.66 mol/l
Class :	Highly soluble
Log S (Ali) :	1.14
Solubility :	3230.0 mg/ml ; 13.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	15.7 mg/ml ; 0.0678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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