Sodium pentane-1-sulfonate

Introduction

CAS No. :	22767-49-3	MDL No. :	MFCD00007541
Formula :	C5H11NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROBLTDOHDSGGDT-UHFFFAOYSA-M
M.W :	174.19	Pubchem ID :	23664617
Synonyms :	Sodium pentane-1-sulfonate;NaPS	Chemical Name :	Sodium pentane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.83
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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.73
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	-1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	10.4 mg/ml ; 0.0598 mol/l
Class :	Very soluble
Log S (Ali) :	-1.86
Solubility :	2.39 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	10.5 mg/ml ; 0.0603 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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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