4-Methylpent-3-enoic acid

Chemical name	4-Methylpent-3-enoic acid
CAS number	504-85-8
Flavouring type	substances
FL No.	08.100
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	68158
IUPAC Name	4-methylpent-3-enoic acid
InChI	InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3H,4H2,1-2H3,(H,7,8)
InChI Key	CQJHAULYLJXJNL-UHFFFAOYSA-N
Canonical SMILES	CC(=CCC(=O)O)C
Molecular Formula	C6H10O2

From Pubchem

Property Name	Property Value
Molecular Weight	114.144
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	110.0
CACTVS Substructure Key Fingerprint	A A A D c c B g M 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 G g A A C A A A D A C A g A A C C A A A A g C I A i D S C A A A A A A g A A A A C A E A A A g A A A A A A Q A A Q A A A Q A A I A A I 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	37.3
Monoisotopic Mass	114.068
Exact Mass	114.068
XLogP3	None
XLogP3-AA	1.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.8912
Human Intestinal Absorption	HIA+	0.9851
Caco-2 Permeability	Caco2+	0.6288
P-glycoprotein Substrate	Non-substrate	0.6549
P-glycoprotein Inhibitor	Non-inhibitor	0.9070
P-glycoprotein Inhibitor	Non-inhibitor	0.9905
Renal Organic Cation Transporter	Non-inhibitor	0.9404
Distribution
Subcellular localization	Mitochondria	0.6168
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8106
CYP450 2D6 Substrate	Non-substrate	0.9113
CYP450 3A4 Substrate	Non-substrate	0.6263
CYP450 1A2 Inhibitor	Non-inhibitor	0.9446
CYP450 2C9 Inhibitor	Non-inhibitor	0.9406
CYP450 2D6 Inhibitor	Non-inhibitor	0.9332
CYP450 2C19 Inhibitor	Non-inhibitor	0.9521
CYP450 3A4 Inhibitor	Non-inhibitor	0.9692
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9504
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9671
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9732
AMES Toxicity	Non AMES toxic	0.9130
Carcinogens	Carcinogens	0.5603
Fish Toxicity	High FHMT	0.8712
Tetrahymena Pyriformis Toxicity	High TPT	0.9634
Honey Bee Toxicity	High HBT	0.8394
Biodegradation	Ready biodegradable	0.8847
Acute Oral Toxicity	III	0.8601
Carcinogenicity (Three-class)	Non-required	0.7751

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3155	LogS
Caco-2 Permeability	1.1829	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6187	LD50, mol/kg
Fish Toxicity	1.8442	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1318	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Branched fatty acids
Direct Parent	Methyl-branched fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Unsaturated fatty acids Organic oxides Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Methyl-branched fatty acid - Unsaturated fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.