3-Mercapto-2-methylpropionic acid

Chemical name	3-Mercapto-2-methylpropionic acid
CAS number	26473-47-2
Flavouring type	substances
FL No.	12.135
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	152910
IUPAC Name	2-methyl-3-sulfanylpropanoic acid
InChI	InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)
InChI Key	MHRDCHHESNJQIS-UHFFFAOYSA-N
Canonical SMILES	CC(CS)C(=O)O
Molecular Formula	C4H8O2S
Wikipedia	3-mercapto-2-methylpropionic acid

From Pubchem

Property Name	Property Value
Molecular Weight	120.166
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	72.1
CACTVS Substructure Key Fingerprint	A A A D c c B g M A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A C A A A D Q C E w A C C C A A A A g Q I A A C Q C A A A A A A A A A A A A A E A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	38.3
Monoisotopic Mass	120.025
Exact Mass	120.025
XLogP3	None
XLogP3-AA	0.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9267
Human Intestinal Absorption	HIA+	0.9916
Caco-2 Permeability	Caco2-	0.5384
P-glycoprotein Substrate	Non-substrate	0.8094
P-glycoprotein Inhibitor	Non-inhibitor	0.9787
P-glycoprotein Inhibitor	Non-inhibitor	0.9543
Renal Organic Cation Transporter	Non-inhibitor	0.9444
Distribution
Subcellular localization	Mitochondria	0.5872
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7746
CYP450 2D6 Substrate	Non-substrate	0.8994
CYP450 3A4 Substrate	Non-substrate	0.7960
CYP450 1A2 Inhibitor	Non-inhibitor	0.8507
CYP450 2C9 Inhibitor	Non-inhibitor	0.9015
CYP450 2D6 Inhibitor	Non-inhibitor	0.9600
CYP450 2C19 Inhibitor	Non-inhibitor	0.9578
CYP450 3A4 Inhibitor	Non-inhibitor	0.9711
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9723
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9802
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9644
AMES Toxicity	Non AMES toxic	0.9022
Carcinogens	Non-carcinogens	0.5150
Fish Toxicity	Low FHMT	0.5430
Tetrahymena Pyriformis Toxicity	Low TPT	0.9213
Honey Bee Toxicity	High HBT	0.7519
Biodegradation	Ready biodegradable	0.6775
Acute Oral Toxicity	III	0.5561
Carcinogenicity (Three-class)	Non-required	0.7268

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.0034	LogS
Caco-2 Permeability	0.9404	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4208	LD50, mol/kg
Fish Toxicity	3.2431	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.2329	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acids
Intermediate Tree Nodes	Not available
Direct Parent	Carboxylic acids
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Alkylthiols Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Monocarboxylic acid or derivatives - Carboxylic acid - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.