(2R,3S)-rel-2,3-Dimercaptosuccinic acid

Introduction

CAS No. :	304-55-2	MDL No. :	MFCD00064799
Formula :	C4H6O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACTRVOBWPAIOHC-XIXRPRMCSA-N
M.W :	182.22	Pubchem ID :	2724354
Synonyms :	Dimercaptosuccinic acid;DMSA;meso-2,3-Dimercaptosuccinic Acid	Chemical Name :	(2R,3S)-rel-2,3-Dimercaptosuccinic acid

Physicochemical Properties

Num. heavy atoms :	10
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 :	40.74
TPSA :	152.2 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.28
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	-0.25
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	28.3 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (Ali) :	-2.81
Solubility :	0.282 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	1.05
Solubility :	2060.0 mg/ml ; 11.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine