Butane-1,4-disulfonic acid hydrate

Introduction

CAS No. :	1588441-14-8	MDL No. :	MFCD26743658
Formula :	C4H12O7S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BYSPXROQMZCYJY-UHFFFAOYSA-N
M.W :	236.26	Pubchem ID :	71710952
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.46
TPSA :	134.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.07
Log Po/w (XLOGP3) :	-1.76
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	-1.55
Log Po/w (SILICOS-IT) :	-1.43
Consensus Log Po/w :	-0.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.13
Solubility :	322.0 mg/ml ; 1.36 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.55
Solubility :	66.0 mg/ml ; 0.279 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	146.0 mg/ml ; 0.619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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