CYCLOHEXANONE-FORMALDEHYDE COPOLYMER

Mainterm	CYCLOHEXANONE-FORMALDEHYDE COPOLYMER
CAS Reg.No.(or other ID)	25054-06-2
Regnum	175.105 175.300

From www.fda.gov

2D Structure
CID	2756644
IUPAC Name	methyl 2-(3-phenylmethoxyphenyl)acetate
InChI	InChI=1S/C16H16O3/c1-18-16(17)11-14-8-5-9-15(10-14)19-12-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3
InChI Key	PGBWCJFWJDBDOY-UHFFFAOYSA-N
Canonical SMILES	COC(=O)CC1=CC(=CC=C1)OCC2=CC=CC=C2
Molecular Formula	C16H16O3

From Pubchem

Property Name	Property Value
Molecular Weight	256.301
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Complexity	271.0
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 A A A A D A S g m A I y D o A A B A C I A i D S C A A C C A A g I A A I i A E G C I g M J j K E N R q C O C C k w B E I q A e I 7 L z O A A A B A A A A A A A A A A I A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	35.5
Monoisotopic Mass	256.11
Exact Mass	256.11
XLogP3	None
XLogP3-AA	3.2
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8518
Human Intestinal Absorption	HIA+	0.9955
Caco-2 Permeability	Caco2+	0.8754
P-glycoprotein Substrate	Non-substrate	0.6109
P-glycoprotein Inhibitor	Non-inhibitor	0.7145
P-glycoprotein Inhibitor	Non-inhibitor	0.8999
Renal Organic Cation Transporter	Non-inhibitor	0.6771
Distribution
Subcellular localization	Mitochondria	0.9290
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7398
CYP450 2D6 Substrate	Non-substrate	0.8879
CYP450 3A4 Substrate	Non-substrate	0.5699
CYP450 1A2 Inhibitor	Inhibitor	0.9040
CYP450 2C9 Inhibitor	Non-inhibitor	0.8141
CYP450 2D6 Inhibitor	Non-inhibitor	0.9514
CYP450 2C19 Inhibitor	Inhibitor	0.5431
CYP450 3A4 Inhibitor	Non-inhibitor	0.9569
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5186
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9332
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9316
AMES Toxicity	Non AMES toxic	0.8334
Carcinogens	Non-carcinogens	0.8409
Fish Toxicity	High FHMT	0.9252
Tetrahymena Pyriformis Toxicity	High TPT	0.9626
Honey Bee Toxicity	High HBT	0.7990
Biodegradation	Ready biodegradable	0.6386
Acute Oral Toxicity	III	0.7166
Carcinogenicity (Three-class)	Non-required	0.6107

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6941	LogS
Caco-2 Permeability	1.1421	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6617	LD50, mol/kg
Fish Toxicity	-0.0757	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7976	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol ethers
Alternative Parents	Alkyl aryl ethers Monocarboxylic acids and derivatives Methyl esters Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.