Sodium 3-mercaptopropanesulphonate

Introduction

CAS No. :	17636-10-1	MDL No. :	MFCD00043148
Formula :	C3H7NaO3S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FRTIVUOKBXDGPD-UHFFFAOYSA-M
M.W :	178.21	Pubchem ID :	23672317
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.15
TPSA :	104.38 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.41
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-0.14
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	-0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	45.2 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	5.71 mg/ml ; 0.0321 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	51.3 mg/ml ; 0.288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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