Sodium nonane-1-sulfonate

Introduction

CAS No. :	35192-74-6	MDL No. :	MFCD00025010
Formula :	C9H19NaO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RUYRDULZOKULPK-UHFFFAOYSA-M
M.W :	230.30	Pubchem ID :	23664777
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.06
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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.72
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.488 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0177 mg/ml ; 0.0000769 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.316 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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