General Information

Chemical name4-Methylhexanoic acid
CAS number1561-11-1
Flavouring typesubstances
FL No.08.097
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyEFSA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID15271
IUPAC Name4-methylhexanoic acid
InChIInChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChI KeyDIVCBWJKVSFZKJ-UHFFFAOYSA-N
Canonical SMILESCCC(C)CCC(=O)O
Molecular FormulaC7H14O2
Wikipedia4-methylhexanoic acid

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight130.187
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Complexity88.9
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 Q C A g A A C C A A A A g A 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 B I A A A A A Q A A E A A A A A A G I S A A O 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 Area37.3
Monoisotopic Mass130.099
Exact Mass130.099
XLogP3None
XLogP3-AA2.0
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9725
Human Intestinal AbsorptionHIA+0.9907
Caco-2 PermeabilityCaco2+0.8317
P-glycoprotein SubstrateNon-substrate0.6467
P-glycoprotein InhibitorNon-inhibitor0.9549
Non-inhibitor0.9657
Renal Organic Cation TransporterNon-inhibitor0.9494
Distribution
Subcellular localizationMitochondria0.5268
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8331
CYP450 2D6 SubstrateNon-substrate0.8979
CYP450 3A4 SubstrateNon-substrate0.6933
CYP450 1A2 InhibitorInhibitor0.6472
CYP450 2C9 InhibitorNon-inhibitor0.9240
CYP450 2D6 InhibitorNon-inhibitor0.9428
CYP450 2C19 InhibitorNon-inhibitor0.9657
CYP450 3A4 InhibitorNon-inhibitor0.9516
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9722
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9606
Non-inhibitor0.8926
AMES ToxicityNon AMES toxic0.9860
CarcinogensNon-carcinogens0.5688
Fish ToxicityHigh FHMT0.7655
Tetrahymena Pyriformis ToxicityHigh TPT0.9862
Honey Bee ToxicityHigh HBT0.6814
BiodegradationReady biodegradable0.9119
Acute Oral ToxicityIII0.9267
Carcinogenicity (Three-class)Non-required0.7221

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.5412LogS
Caco-2 Permeability1.4380LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.7837LD50, mol/kg
Fish Toxicity2.5727pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0140pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty acids and conjugates
Intermediate Tree NodesNot available
Direct ParentMedium-chain fatty acids
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsMedium-chain fatty acid - Methyl-branched fatty acid - Branched 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
DescriptionThis compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

From ClassyFire