Sodium 3-chloro-2-hydroxypropane-1-sulfonate

Introduction

CAS No. :	126-83-0	MDL No. :	MFCD00013378
Formula :	C3H6ClNaO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TZLNJNUWVOGZJU-UHFFFAOYSA-M
M.W :	196.59	Pubchem ID :	23662382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.18
TPSA :	85.81 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) :	-8.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.06
Log Po/w (XLOGP3) :	-0.92
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	-1.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	103.0 mg/ml ; 0.523 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	78.5 mg/ml ; 0.399 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	147.0 mg/ml ; 0.748 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

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

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