DI(2-HYDROXY-5-TERT-BUTYLPHENYL) SULFIDE

Mainterm	DI(2-HYDROXY-5-TERT-BUTYLPHENYL) SULFIDE
CAS Reg.No.(or other ID)	3273-24-3
Regnum	175.105

From www.fda.gov

2D Structure
CID	220303
IUPAC Name	4-tert-butyl-2-(5-tert-butyl-2-hydroxyphenyl)sulfanylphenol
InChI	InChI=1S/C20H26O2S/c1-19(2,3)13-7-9-15(21)17(11-13)23-18-12-14(20(4,5)6)8-10-16(18)22/h7-12,21-22H,1-6H3
InChI Key	KERJVHXRZDUVKQ-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=C(C=C1)O)SC2=C(C=CC(=C2)C(C)(C)C)O
Molecular Formula	C20H26O2S
Wikipedia	di(2-hydroxy-5-tert-butylphenyl) sulfide

From Pubchem

Property Name	Property Value
Molecular Weight	330.486
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	346.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 M 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 A 2 A A y B 4 A A A g i A A i B C A A A C A A A g K B A I i B o G C I g I J i K i E R K A c A A k w B E o m A e A w N A P o A A A g A A A I A B A A A E A A A B A A A A A A A A A A A = =
Topological Polar Surface Area	65.8
Monoisotopic Mass	330.165
Exact Mass	330.165
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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+	0.8118
Human Intestinal Absorption	HIA+	0.9920
Caco-2 Permeability	Caco2+	0.7780
P-glycoprotein Substrate	Non-substrate	0.6117
P-glycoprotein Inhibitor	Non-inhibitor	0.8088
P-glycoprotein Inhibitor	Non-inhibitor	0.8381
Renal Organic Cation Transporter	Non-inhibitor	0.8680
Distribution
Subcellular localization	Mitochondria	0.8549
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6651
CYP450 2D6 Substrate	Non-substrate	0.6765
CYP450 3A4 Substrate	Substrate	0.5288
CYP450 1A2 Inhibitor	Non-inhibitor	0.8029
CYP450 2C9 Inhibitor	Non-inhibitor	0.8098
CYP450 2D6 Inhibitor	Non-inhibitor	0.9232
CYP450 2C19 Inhibitor	Non-inhibitor	0.7852
CYP450 3A4 Inhibitor	Non-inhibitor	0.7851
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8793
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9868
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7771
AMES Toxicity	Non AMES toxic	0.9398
Carcinogens	Non-carcinogens	0.6603
Fish Toxicity	High FHMT	0.9544
Tetrahymena Pyriformis Toxicity	High TPT	0.9072
Honey Bee Toxicity	High HBT	0.8389
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.8452
Carcinogenicity (Three-class)	Non-required	0.6974

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0088	LogS
Caco-2 Permeability	1.6546	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9829	LD50, mol/kg
Fish Toxicity	0.2083	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.5069	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thioethers
Subclass	Aryl thioethers
Intermediate Tree Nodes	Not available
Direct Parent	Diarylthioethers
Alternative Parents	Phenylpropanes Sulfenyl compounds Thiophenol ethers Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diarylthioether - Phenylpropane - Thiophenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.