2-Propionic acid, 2-methyl-, methyl ester

Mainterm	2-Propionic acid, 2-methyl-, methyl ester
CAS Reg.No.(or other ID)	6001-87-2
Regnum

From www.fda.gov

2D Structure
CID	22321
IUPAC Name	methyl 3-chloropropanoate
InChI	InChI=1S/C4H7ClO2/c1-7-4(6)2-3-5/h2-3H2,1H3
InChI Key	GZGJIACHBCQSPC-UHFFFAOYSA-N
Canonical SMILES	COC(=O)CCCl
Molecular Formula	C4H7ClO2
Wikipedia	methyl 3-chloropropionate

From Pubchem

Property Name	Property Value
Molecular Weight	122.548
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	62.7
CACTVS Substructure Key Fingerprint	A A A D c Y B g M A A E 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 I A A A A A C A O A g E I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A g 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 A A A A A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	122.013
Exact Mass	122.013
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	0
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+	0.9892
Human Intestinal Absorption	HIA+	0.9908
Caco-2 Permeability	Caco2+	0.6851
P-glycoprotein Substrate	Non-substrate	0.8136
P-glycoprotein Inhibitor	Non-inhibitor	0.9543
P-glycoprotein Inhibitor	Non-inhibitor	0.9625
Renal Organic Cation Transporter	Non-inhibitor	0.8228
Distribution
Subcellular localization	Mitochondria	0.7799
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7622
CYP450 2D6 Substrate	Non-substrate	0.8853
CYP450 3A4 Substrate	Non-substrate	0.5710
CYP450 1A2 Inhibitor	Non-inhibitor	0.6493
CYP450 2C9 Inhibitor	Non-inhibitor	0.9349
CYP450 2D6 Inhibitor	Non-inhibitor	0.9525
CYP450 2C19 Inhibitor	Non-inhibitor	0.9000
CYP450 3A4 Inhibitor	Non-inhibitor	0.9655
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9514
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9196
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9509
AMES Toxicity	Non AMES toxic	0.8465
Carcinogens	Carcinogens	0.5948
Fish Toxicity	Low FHMT	0.6690
Tetrahymena Pyriformis Toxicity	High TPT	0.6632
Honey Bee Toxicity	High HBT	0.7553
Biodegradation	Ready biodegradable	0.7061
Acute Oral Toxicity	III	0.5256
Carcinogenicity (Three-class)	Non-required	0.6691

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.9988	LogS
Caco-2 Permeability	1.2675	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4905	LD50, mol/kg
Fish Toxicity	1.5225	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.1740	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Carboxylic acid esters
Direct Parent	Methyl esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Alkyl chlorides Carbonyl compounds Organochlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Methyl ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.