Sodium 1-heptanesulfonate monohydrate

Introduction

CAS No. :	207300-90-1	MDL No. :	MFCD00149550
Formula :	C7H17NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWZCREJRXRKIRQ-UHFFFAOYSA-M
M.W :	220.26	Pubchem ID :	23687711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.5
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.43
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	-1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.82 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-2.69
Solubility :	0.451 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.99 mg/ml ; 0.00902 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:	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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