Sodium propane-1,3-disulfonate

Introduction

CAS No. :	36589-58-9	MDL No. :	MFCD00191483
Formula :	C3H6Na2O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKGJFKPIUSHDIT-UHFFFAOYSA-L
M.W :	248.18	Pubchem ID :	6451143
Synonyms :	NC-503	Chemical Name :	Sodium propane-1,3-disulfonate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.9
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) :	-8.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-21.62
Log Po/w (XLOGP3) :	-1.65
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	-1.2
Log Po/w (SILICOS-IT) :	-1.52
Consensus Log Po/w :	-5.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	209.0 mg/ml ; 0.841 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	63.3 mg/ml ; 0.255 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.2
Solubility :	392.0 mg/ml ; 1.58 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

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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