THIOETHYLENE GLYCOL BIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE)

Mainterm	THIOETHYLENE GLYCOL BIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE)
CAS Reg.No.(or other ID)	41484-35-9
Regnum	175.105 178.2010 178.3570

From www.fda.gov

2D Structure
CID	64883
IUPAC Name	2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
InChI	InChI=1S/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3
InChI Key	VFBJXXJYHWLXRM-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCSCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
Molecular Formula	C38H58O6S
Wikipedia	thioethylene glycol bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)

From Pubchem

Property Name	Property Value
Molecular Weight	642.936
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	18
Complexity	799.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 O A B A A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A G g Q A C A A A D g S k 2 A K y D o A A B g i I A i D S C A A C A A A g I B A A i A E E C I g I J j K C E R K C c A A k w B E o m A e I y O C P o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	118.0
Monoisotopic Mass	642.395
Exact Mass	642.395
XLogP3	None
XLogP3-AA	10.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	45
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+	0.5506
Human Intestinal Absorption	HIA+	0.9170
Caco-2 Permeability	Caco2+	0.5494
P-glycoprotein Substrate	Substrate	0.7164
P-glycoprotein Inhibitor	Non-inhibitor	0.6214
P-glycoprotein Inhibitor	Inhibitor	0.6434
Renal Organic Cation Transporter	Non-inhibitor	0.7896
Distribution
Subcellular localization	Mitochondria	0.9730
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7771
CYP450 2D6 Substrate	Non-substrate	0.8622
CYP450 3A4 Substrate	Substrate	0.6461
CYP450 1A2 Inhibitor	Non-inhibitor	0.7506
CYP450 2C9 Inhibitor	Non-inhibitor	0.5684
CYP450 2D6 Inhibitor	Non-inhibitor	0.8912
CYP450 2C19 Inhibitor	Non-inhibitor	0.5515
CYP450 3A4 Inhibitor	Non-inhibitor	0.8238
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8266
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8721
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5899
AMES Toxicity	Non AMES toxic	0.8555
Carcinogens	Non-carcinogens	0.8030
Fish Toxicity	High FHMT	0.9927
Tetrahymena Pyriformis Toxicity	High TPT	0.9964
Honey Bee Toxicity	High HBT	0.6956
Biodegradation	Not ready biodegradable	0.9953
Acute Oral Toxicity	IV	0.6280
Carcinogenicity (Three-class)	Non-required	0.6813

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3734	LogS
Caco-2 Permeability	0.7467	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0406	LD50, mol/kg
Fish Toxicity	0.3407	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.4645	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Carboxylic acid esters Phenols Fatty acid esters Hydrocarbon derivatives Dialkylthioethers Organic oxides Dicarboxylic acids and derivatives Carbonyl compounds Sulfenyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Fatty acid ester - Phenol - Dicarboxylic acid or derivatives - Fatty acyl - Carboxylic acid ester - Sulfenyl compound - Thioether - Carboxylic acid derivative - Dialkylthioether - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.