Sodium 2-chloroethanesulfonate hydrate

Introduction

CAS No. :	1089719-72-1	MDL No. :	MFCD00007531
Formula :	C2H6ClNaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	184.57	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.26
TPSA :	74.81 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) :	-7.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.86
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	-2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	79.2 mg/ml ; 0.429 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	87.7 mg/ml ; 0.475 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	43.0 mg/ml ; 0.233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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