2-Mercaptosuccinic acid

Introduction

CAS No. :	70-49-5	MDL No. :	MFCD00004860
Formula :	C4H6O4S	Boiling Point :	-
Linear Structure Formula :	HOOCCH2CHSHCOOH	InChI Key :	NJRXVEJTAYWCQJ-UHFFFAOYSA-N
M.W :	150.15	Pubchem ID :	6268
Synonyms :		Chemical Name :	2-Mercaptosuccinic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.81
TPSA :	113.4 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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.12
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	-0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	67.7 mg/ml ; 0.451 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.14 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.83
Solubility :	1010.0 mg/ml ; 6.71 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P310-P330-P501	UN#:	3077
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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