2-METHYL-4,6-BIS((OCTYLTHIO)METHYL)PHENOL

Mainterm	2-METHYL-4,6-BIS((OCTYLTHIO)METHYL)PHENOL
CAS Reg.No.(or other ID)	110553-27-0
Regnum	178.2010

From www.fda.gov

2D Structure
CID	113646
IUPAC Name	2-methyl-4,6-bis(octylsulfanylmethyl)phenol
InChI	InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3
InChI Key	GAODDBNJCKQQDY-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCSCC1=CC(=C(C(=C1)CSCCCCCCCC)O)C
Molecular Formula	C25H44OS2
Wikipedia	2-methyl-4,6-bis((octylthio)methyl)phenol

From Pubchem

Property Name	Property Value
Molecular Weight	424.746
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	18
Complexity	337.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 I 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 w A A A A A A A A A A A B A A A A G g Q A C A A A D A S E 2 A C y B o A A A g i A A i B C A A A C A A A g I B A A i A A E 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 O A O I 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	70.8
Monoisotopic Mass	424.283
Exact Mass	424.283
XLogP3	None
XLogP3-AA	9.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
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+	0.9641
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.7747
P-glycoprotein Substrate	Substrate	0.5662
P-glycoprotein Inhibitor	Non-inhibitor	0.8943
P-glycoprotein Inhibitor	Non-inhibitor	0.8996
Renal Organic Cation Transporter	Non-inhibitor	0.7932
Distribution
Subcellular localization	Mitochondria	0.7562
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8037
CYP450 2D6 Substrate	Non-substrate	0.6016
CYP450 3A4 Substrate	Non-substrate	0.5203
CYP450 1A2 Inhibitor	Inhibitor	0.6178
CYP450 2C9 Inhibitor	Non-inhibitor	0.8520
CYP450 2D6 Inhibitor	Non-inhibitor	0.8437
CYP450 2C19 Inhibitor	Non-inhibitor	0.8090
CYP450 3A4 Inhibitor	Non-inhibitor	0.7615
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8463
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5000
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5268
AMES Toxicity	Non AMES toxic	0.8836
Carcinogens	Non-carcinogens	0.7752
Fish Toxicity	High FHMT	0.9844
Tetrahymena Pyriformis Toxicity	High TPT	0.9910
Honey Bee Toxicity	High HBT	0.7372
Biodegradation	Not ready biodegradable	0.9809
Acute Oral Toxicity	III	0.7829
Carcinogenicity (Three-class)	Non-required	0.6735

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4138	LogS
Caco-2 Permeability	1.6981	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9656	LD50, mol/kg
Fish Toxicity	0.2830	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5878	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	Cresols
Intermediate Tree Nodes	Not available
Direct Parent	Ortho cresols
Alternative Parents	Sulfenyl compounds Hydrocarbon derivatives Dialkylthioethers Organooxygen compounds Toluenes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	O-cresol - Toluene - Monocyclic benzene moiety - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.