Sodium heptane-1-sulfonate

Introduction

CAS No. :	22767-50-6	MDL No. :	MFCD00007543
Formula :	C7H15NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REFMEZARFCPESH-UHFFFAOYSA-M
M.W :	202.25	Pubchem ID :	23672332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.45
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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.54
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.26 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.99
Solubility :	0.205 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.82 mg/ml ; 0.00902 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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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