Sodium 2,3-dimercapto-1-propanesulfonate

Introduction

CAS No. :	4076-02-2	MDL No. :	MFCD00007523
Formula :	C3H7NaO3S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGGPAWQCCGEWTJ-UHFFFAOYSA-M
M.W :	210.27	Pubchem ID :	2724039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	41.08
TPSA :	143.18 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.37
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-0.14
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	-1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	33.8 mg/ml ; 0.161 mol/l
Class :	Very soluble
Log S (Ali) :	-2.31
Solubility :	1.03 mg/ml ; 0.00491 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	103.0 mg/ml ; 0.488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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