Sodium methanesulfonate

Introduction

CAS No. :	2386-57-4	MDL No. :	MFCD00064389
Formula :	CH3NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKVTYAVXTDIPAP-UHFFFAOYSA-M
M.W :	118.09	Pubchem ID :	638112
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	15.61
TPSA :	65.58 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.28
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	-1.3
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	115.0 mg/ml ; 0.974 mol/l
Class :	Very soluble
Log S (Ali) :	0.0
Solubility :	117.0 mg/ml ; 0.989 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.47
Solubility :	348.0 mg/ml ; 2.94 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

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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