Hydroxymethanesulfonic Acid Sodium Salt

Introduction

CAS No. :	870-72-4	MDL No. :	MFCD00044664
Formula :	CH3NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOULCEYHQNCFFH-UHFFFAOYSA-M
M.W :	134.09	Pubchem ID :	2723822
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	16.77
TPSA :	85.81 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) :	-8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.92
Log Po/w (XLOGP3) :	-1.48
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	-2.15
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	-2.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.33
Solubility :	285.0 mg/ml ; 2.12 mol/l
Class :	Highly soluble
Log S (Ali) :	0.18
Solubility :	204.0 mg/ml ; 1.52 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.0
Solubility :	1340.0 mg/ml ; 10.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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