Sodium 1-octanesulfonate monohydrate

Introduction

CAS No. :	207596-29-0	MDL No. :	MFCD00149551
Formula :	C8H19NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBURIAHQXJQKRE-UHFFFAOYSA-M
M.W :	234.29	Pubchem ID :	23666339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.3
TPSA :	74.81 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.32
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	-0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.74 mg/ml ; 0.00744 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.129 mg/ml ; 0.00055 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.822 mg/ml ; 0.00351 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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