Relevant Data

Food Additives Approved by WHO:

Flavouring Substances Approved by European Union:

  • Propyl isovalerate [show]

General Information

MaintermPROPYL ISOVALERATE
Doc TypeASP
CAS Reg.No.(or other ID)557-00-6
Regnum 172.515

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID11176
IUPAC Namepropyl 3-methylbutanoate
InChIInChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
InChI KeyLSJMDWFAADPNAX-UHFFFAOYSA-N
Canonical SMILESCCCOC(=O)CC(C)C
Molecular FormulaC8H16O2
Wikipediapropyl isovalerate

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight144.214
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Complexity97.4
CACTVS Substructure Key Fingerprint A A A D c e B w 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 A A A A D Q C g g A 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 A A A A B A A A A A C A A A E A A A A A A A A A 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 = =
Topological Polar Surface Area26.3
Monoisotopic Mass144.115
Exact Mass144.115
XLogP3None
XLogP3-AA2.3
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count10
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
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+0.9629
Human Intestinal AbsorptionHIA+0.9962
Caco-2 PermeabilityCaco2+0.7402
P-glycoprotein SubstrateNon-substrate0.7402
P-glycoprotein InhibitorNon-inhibitor0.8734
Non-inhibitor0.8109
Renal Organic Cation TransporterNon-inhibitor0.9084
Distribution
Subcellular localizationMitochondria0.6243
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8648
CYP450 2D6 SubstrateNon-substrate0.8967
CYP450 3A4 SubstrateNon-substrate0.5991
CYP450 1A2 InhibitorNon-inhibitor0.7145
CYP450 2C9 InhibitorNon-inhibitor0.8929
CYP450 2D6 InhibitorNon-inhibitor0.9442
CYP450 2C19 InhibitorNon-inhibitor0.9156
CYP450 3A4 InhibitorNon-inhibitor0.9696
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8469
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9305
Non-inhibitor0.9134
AMES ToxicityNon AMES toxic0.9281
CarcinogensCarcinogens 0.6613
Fish ToxicityHigh FHMT0.8836
Tetrahymena Pyriformis ToxicityHigh TPT0.9525
Honey Bee ToxicityHigh HBT0.8020
BiodegradationReady biodegradable0.8494
Acute Oral ToxicityIII0.8313
Carcinogenicity (Three-class)Non-required0.4964

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.5393LogS
Caco-2 Permeability1.3701LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.4287LD50, mol/kg
Fish Toxicity1.4625pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2768pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty acid esters
Intermediate Tree NodesNot available
Direct ParentFatty acid esters
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsFatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

From ClassyFire