Sodium hexane-1-sulfonate

Introduction

CAS No. :	2832-45-3	MDL No. :	MFCD00007542
Formula :	C6H13NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWSZRRAAFHGKCH-UHFFFAOYSA-M
M.W :	188.22	Pubchem ID :	23677630
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.64
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.94
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	4.83 mg/ml ; 0.0257 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.694 mg/ml ; 0.00369 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	4.37 mg/ml ; 0.0232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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