1,11-(3,6,9-TRIOXAUNDECYL) BIS-3-(DODECYLTHIO) PROPRIONATE

General Information

Mainterm1,11-(3,6,9-TRIOXAUNDECYL) BIS-3-(DODECYLTHIO) PROPRIONATE
CAS Reg.No.(or other ID)64253-30-1
Regnum 178.2010

From www.fda.gov

Computed Descriptors

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2D Structure
CID93351
IUPAC Name2-[2-[2-[2-(3-dodecylsulfanylpropanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 3-dodecylsulfanylpropanoate
InChIInChI=1S/C38H74O7S2/c1-3-5-7-9-11-13-15-17-19-21-33-46-35-23-37(39)44-31-29-42-27-25-41-26-28-43-30-32-45-38(40)24-36-47-34-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChI KeyNMWLFOFCBZILSO-UHFFFAOYSA-N
Canonical SMILESCCCCCCCCCCCCSCCC(=O)OCCOCCOCCOCCOC(=O)CCSCCCCCCCCCCCC
Molecular FormulaC38H74O7S2
Wikipedia1,11-(3,6,9-trioxaundecyl) bis-3- (dodecylthio) proprionate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight707.123
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count42
Complexity587.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 O A B 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 G g Q A A A A A C A 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 B A A I g A A A C A A A A A A A i 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 Area131.0
Monoisotopic Mass706.488
Exact Mass706.488
XLogP3None
XLogP3-AA11.9
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count47
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+0.9668
Human Intestinal AbsorptionHIA+0.9824
Caco-2 PermeabilityCaco2+0.5932
P-glycoprotein SubstrateNon-substrate0.5365
P-glycoprotein InhibitorNon-inhibitor0.7009
Non-inhibitor0.8875
Renal Organic Cation TransporterNon-inhibitor0.8908
Distribution
Subcellular localizationMitochondria0.7273
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8879
CYP450 2D6 SubstrateNon-substrate0.8710
CYP450 3A4 SubstrateNon-substrate0.6235
CYP450 1A2 InhibitorNon-inhibitor0.8816
CYP450 2C9 InhibitorNon-inhibitor0.8810
CYP450 2D6 InhibitorNon-inhibitor0.9133
CYP450 2C19 InhibitorNon-inhibitor0.8699
CYP450 3A4 InhibitorNon-inhibitor0.9188
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9185
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9481
Non-inhibitor0.7929
AMES ToxicityNon AMES toxic0.7546
CarcinogensNon-carcinogens0.6174
Fish ToxicityHigh FHMT0.9689
Tetrahymena Pyriformis ToxicityHigh TPT0.9420
Honey Bee ToxicityHigh HBT0.6711
BiodegradationReady biodegradable0.6800
Acute Oral ToxicityIII0.5665
Carcinogenicity (Three-class)Non-required0.6628

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.6455LogS
Caco-2 Permeability0.7161LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2015LD50, mol/kg
Fish Toxicity0.7347pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5554pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassDicarboxylic acids and derivatives
Intermediate Tree NodesNot available
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsDicarboxylic acid or derivatives - Carboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Ether - Dialkyl ether - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

From ClassyFire