2,2'-METHYLENEBIS(4-METHYL-6-NONYLPHENOL)

Mainterm	2,2'-METHYLENEBIS(4-METHYL-6-NONYLPHENOL)
CAS Reg.No.(or other ID)	7786-17-6
Regnum	175.105 178.2010 177.2600

From www.fda.gov

2D Structure
CID	24582
IUPAC Name	2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol
InChI	InChI=1S/C33H52O2/c1-5-7-9-11-13-15-17-19-28-21-26(3)23-30(32(28)34)25-31-24-27(4)22-29(33(31)35)20-18-16-14-12-10-8-6-2/h21-24,34-35H,5-20,25H2,1-4H3
InChI Key	XQESJWNDTICJHW-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCC1=CC(=CC(=C1O)CC2=C(C(=CC(=C2)C)CCCCCCCCC)O)C
Molecular Formula	C33H52O2
Wikipedia	2,2'-methylenebis(4-methyl-6-nonylphenol)

From Pubchem

Property Name	Property Value
Molecular Weight	480.777
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	18
Complexity	461.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 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 A 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 4 O Q 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	40.5
Monoisotopic Mass	480.397
Exact Mass	480.397
XLogP3	None
XLogP3-AA	13.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	35
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+	0.8719
Human Intestinal Absorption	HIA+	0.9961
Caco-2 Permeability	Caco2+	0.8506
P-glycoprotein Substrate	Substrate	0.6013
P-glycoprotein Inhibitor	Non-inhibitor	0.8940
P-glycoprotein Inhibitor	Inhibitor	0.6286
Renal Organic Cation Transporter	Non-inhibitor	0.8073
Distribution
Subcellular localization	Mitochondria	0.8738
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7465
CYP450 2D6 Substrate	Non-substrate	0.7493
CYP450 3A4 Substrate	Substrate	0.5886
CYP450 1A2 Inhibitor	Inhibitor	0.7927
CYP450 2C9 Inhibitor	Inhibitor	0.5693
CYP450 2D6 Inhibitor	Non-inhibitor	0.7111
CYP450 2C19 Inhibitor	Inhibitor	0.6013
CYP450 3A4 Inhibitor	Inhibitor	0.5652
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7690
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7153
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.6780
AMES Toxicity	Non AMES toxic	0.9558
Carcinogens	Non-carcinogens	0.7772
Fish Toxicity	High FHMT	0.9892
Tetrahymena Pyriformis Toxicity	High TPT	0.9996
Honey Bee Toxicity	High HBT	0.6646
Biodegradation	Not ready biodegradable	0.9675
Acute Oral Toxicity	IV	0.6417
Carcinogenicity (Three-class)	Non-required	0.6559

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.6069	LogS
Caco-2 Permeability	1.6305	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.1941	LD50, mol/kg
Fish Toxicity	-0.3107	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.5976	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	Organooxygen compounds Toluenes Hydrocarbon derivatives Para cresols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - P-cresol - Toluene - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.