Pentaerythritol tetra(3-dodecylthiopropionate

General Information

MaintermPentaerythritol tetra(3-dodecylthiopropionate
CAS Reg.No.(or other ID)29598-76-3
Regnum

From www.fda.gov

Computed Descriptors

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2D Structure
CID122423
IUPAC Name[3-(3-dodecylsulfanylpropanoyloxy)-2,2-bis(3-dodecylsulfanylpropanoyloxymethyl)propyl] 3-dodecylsulfanylpropanoate
InChIInChI=1S/C65H124O8S4/c1-5-9-13-17-21-25-29-33-37-41-49-74-53-45-61(66)70-57-65(58-71-62(67)46-54-75-50-42-38-34-30-26-22-18-14-10-6-2,59-72-63(68)47-55-76-51-43-39-35-31-27-23-19-15-11-7-3)60-73-64(69)48-56-77-52-44-40-36-32-28-24-20-16-12-8-4/h5-60H2,1-4H3
InChI KeyVSVVZZQIUJXYQA-UHFFFAOYSA-N
Canonical SMILESCCCCCCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCCCCCC)(COC(=O)CCSCCCCCCCCCCCC)COC(=O)CCSCCCCCCCCCCCC
Molecular FormulaC65H124O8S4
Wikipedianeopentanetetrayl 3-(dodecylthio)propionate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight1161.939
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count68
Complexity1080.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 P A B w 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 A A A A D g C k w A K C C A A A B A g I A A C Q C A A A A A A A A B A A A A E A A A A A A A I g A A A C A A A B A A A g A A E A g 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 = =
Topological Polar Surface Area206.0
Monoisotopic Mass1160.818
Exact Mass1160.818
XLogP3None
XLogP3-AA24.6
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count77
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+0.9845
Human Intestinal AbsorptionHIA+0.9815
Caco-2 PermeabilityCaco2+0.5590
P-glycoprotein SubstrateSubstrate0.5133
P-glycoprotein InhibitorNon-inhibitor0.6591
Non-inhibitor0.8010
Renal Organic Cation TransporterNon-inhibitor0.8993
Distribution
Subcellular localizationMitochondria0.6876
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8866
CYP450 2D6 SubstrateNon-substrate0.8915
CYP450 3A4 SubstrateNon-substrate0.5695
CYP450 1A2 InhibitorNon-inhibitor0.8853
CYP450 2C9 InhibitorNon-inhibitor0.8590
CYP450 2D6 InhibitorNon-inhibitor0.9127
CYP450 2C19 InhibitorNon-inhibitor0.8089
CYP450 3A4 InhibitorNon-inhibitor0.8819
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9236
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9443
Non-inhibitor0.8138
AMES ToxicityNon AMES toxic0.8706
CarcinogensCarcinogens 0.5057
Fish ToxicityHigh FHMT0.9587
Tetrahymena Pyriformis ToxicityHigh TPT0.9960
Honey Bee ToxicityHigh HBT0.7615
BiodegradationNot ready biodegradable0.8710
Acute Oral ToxicityIII0.7174
Carcinogenicity (Three-class)Non-required0.5857

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.8628LogS
Caco-2 Permeability0.8943LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0465LD50, mol/kg
Fish Toxicity0.6929pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9027pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassTetracarboxylic acids and derivatives
Intermediate Tree NodesNot available
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsTetracarboxylic acid or derivatives - Carboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

From ClassyFire