183278-30-0 Sodium 4,4'-oxybis(butane-1-sulfonate)

Introduction

CAS No. :	183278-30-0	MDL No. :	MFCD28138233
Formula :	C8H16Na2O7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMASHOOOLPDQTK-UHFFFAOYSA-L
M.W :	334.32	Pubchem ID :	71314120
Synonyms :		Chemical Name :	Sodium 4,4'-oxybis(butane-1-sulfonate)

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.02
TPSA :	140.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-23.87
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-4.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	53.1 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	5.91 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	9.36 mg/ml ; 0.028 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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