Phenol,4-(1,1-dimethylethyl-, polymer with sulfur chloride

Mainterm	Phenol,4-(1,1-dimethylethyl-, polymer with sulfur chloride
CAS Reg.No.(or other ID)	60303-68-6
Regnum

From www.fda.gov

2D Structure
CID	6453948
IUPAC Name	4-tert-butylphenol;chlorosulfanyl thiohypochlorite
InChI	InChI=1S/C10H14O.Cl2S2/c1-10(2,3)8-4-6-9(11)7-5-8;1-3-4-2/h4-7,11H,1-3H3;
InChI Key	OXOOATYJNDTRAX-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC=C(C=C1)O.S(SCl)Cl
Molecular Formula	C10H14Cl2OS2

From Pubchem

Property Name	Property Value
Molecular Weight	285.241
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	121.0
CACTVS Substructure Key Fingerprint	A A A D c c B w I A B m 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 A A C A A A D g S A m A A y B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w N A P o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	70.8
Monoisotopic Mass	283.986
Exact Mass	283.986
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9543
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6142
P-glycoprotein Substrate	Non-substrate	0.7176
P-glycoprotein Inhibitor	Non-inhibitor	0.9144
P-glycoprotein Inhibitor	Non-inhibitor	0.9963
Renal Organic Cation Transporter	Non-inhibitor	0.9220
Distribution
Subcellular localization	Mitochondria	0.7371
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6788
CYP450 2D6 Substrate	Non-substrate	0.7663
CYP450 3A4 Substrate	Substrate	0.5433
CYP450 1A2 Inhibitor	Inhibitor	0.5077
CYP450 2C9 Inhibitor	Non-inhibitor	0.6857
CYP450 2D6 Inhibitor	Non-inhibitor	0.8820
CYP450 2C19 Inhibitor	Non-inhibitor	0.6514
CYP450 3A4 Inhibitor	Non-inhibitor	0.5479
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7812
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9141
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8824
AMES Toxicity	Non AMES toxic	0.7951
Carcinogens	Carcinogens	0.5679
Fish Toxicity	High FHMT	0.9135
Tetrahymena Pyriformis Toxicity	High TPT	0.9240
Honey Bee Toxicity	High HBT	0.8739
Biodegradation	Not ready biodegradable	0.9531
Acute Oral Toxicity	III	0.6311
Carcinogenicity (Three-class)	Non-required	0.6935

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3549	LogS
Caco-2 Permeability	1.5003	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3472	LD50, mol/kg
Fish Toxicity	0.0115	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1142	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	1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.