Sodium butane-1,4-disulfonate

Introduction

CAS No. :	36589-61-4	MDL No. :	MFCD00059839
Formula :	C4H8Na2O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEUIUWYZAHKPSE-UHFFFAOYSA-L
M.W :	262.21	Pubchem ID :	119021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.71
TPSA :	131.16 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) :	-8.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-21.84
Log Po/w (XLOGP3) :	-1.29
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	-1.43
Consensus Log Po/w :	-4.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.32
Solubility :	125.0 mg/ml ; 0.475 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	28.3 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	162.0 mg/ml ; 0.619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
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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