Sodium decane-1-sulfonate

Introduction

CAS No. :	13419-61-9	MDL No. :	MFCD00007526
Formula :	C10H21NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIMUHNZKNFEZSN-UHFFFAOYSA-M
M.W :	244.33	Pubchem ID :	2724181
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.87
TPSA :	65.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.8
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.225 mg/ml ; 0.000922 mol/l
Class :	Soluble
Log S (Ali) :	-4.67
Solubility :	0.00517 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.132 mg/ml ; 0.00054 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.64

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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