Copolymer of 2,6-xylenol and 2,3,6-trimethylphenol

Mainterm	Copolymer of 2,6-xylenol and 2,3,6-trimethylphenol
CAS Reg.No.(or other ID)	58295-79-7
Regnum

From www.fda.gov

2D Structure
CID	6453593
IUPAC Name	2,6-dimethylphenol;2,3,6-trimethylphenol
InChI	InChI=1S/C9H12O.C8H10O/c1-6-4-5-7(2)9(10)8(6)3;1-6-4-3-5-7(2)8(6)9/h4-5,10H,1-3H3;3-5,9H,1-2H3
InChI Key	KMLUZJQTMWDZLI-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C(=CC=C1)C)O.CC1=C(C(=C(C=C1)C)O)C
Molecular Formula	C17H22O2

From Pubchem

Property Name	Property Value
Molecular Weight	258.361
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	192.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 M 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 w Y A A A A A A A A A A B Q A A A G g A A C A A A D A 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 E 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 P A O w A A D A A A Y A A C A A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area	40.5
Monoisotopic Mass	258.162
Exact Mass	258.162
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
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+	0.7915
Human Intestinal Absorption	HIA+	0.9947
Caco-2 Permeability	Caco2+	0.9410
P-glycoprotein Substrate	Non-substrate	0.6574
P-glycoprotein Inhibitor	Non-inhibitor	0.8784
P-glycoprotein Inhibitor	Non-inhibitor	0.9477
Renal Organic Cation Transporter	Non-inhibitor	0.8723
Distribution
Subcellular localization	Mitochondria	0.9070
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7255
CYP450 2D6 Substrate	Non-substrate	0.6084
CYP450 3A4 Substrate	Non-substrate	0.5697
CYP450 1A2 Inhibitor	Inhibitor	0.9077
CYP450 2C9 Inhibitor	Inhibitor	0.5493
CYP450 2D6 Inhibitor	Non-inhibitor	0.8954
CYP450 2C19 Inhibitor	Inhibitor	0.6991
CYP450 3A4 Inhibitor	Non-inhibitor	0.7871
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7458
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8883
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7991
AMES Toxicity	Non AMES toxic	0.9652
Carcinogens	Non-carcinogens	0.7088
Fish Toxicity	High FHMT	0.7965
Tetrahymena Pyriformis Toxicity	High TPT	0.9890
Honey Bee Toxicity	High HBT	0.7594
Biodegradation	Not ready biodegradable	0.9451
Acute Oral Toxicity	III	0.7350
Carcinogenicity (Three-class)	Non-required	0.6157

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8784	LogS
Caco-2 Permeability	1.7663	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6076	LD50, mol/kg
Fish Toxicity	0.7373	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.2051	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	1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives m-Xylenes Meta cresols Organooxygen compounds
Molecular Framework	Not available
Substituents	M-xylene - Xylene - O-cresol - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - 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.