Sodium octane-1-sulfonate

Introduction

CAS No. :	5324-84-5	MDL No. :	MFCD00007544
Formula :	C8H17NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HRQDCDQDOPSGBR-UHFFFAOYSA-M
M.W :	216.27	Pubchem ID :	23669624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.25
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.08
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	-0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.05 mg/ml ; 0.00487 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0604 mg/ml ; 0.000279 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.759 mg/ml ; 0.00351 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

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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