2,6-BIS((2-HYDROXY-5-METHYL-3-NONYLPHENYL)METHYL)-4-METHYLPHENOL

Mainterm	2,6-BIS((2-HYDROXY-5-METHYL-3-NONYLPHENYL)METHYL)-4-METHYLPHENOL
CAS Reg.No.(or other ID)	17201-15-9
Regnum	178.2010

From www.fda.gov

2D Structure
CID	15685507
IUPAC Name	2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol
InChI	InChI=1S/C41H60O3/c1-6-8-10-12-14-16-18-20-33-22-30(3)24-35(39(33)42)28-37-26-32(5)27-38(41(37)44)29-36-25-31(4)23-34(40(36)43)21-19-17-15-13-11-9-7-2/h22-27,42-44H,6-21,28-29H2,1-5H3
InChI Key	VLBZQNHLWMFCEI-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCC1=CC(=CC(=C1O)CC2=CC(=CC(=C2O)CC3=C(C(=CC(=C3)C)CCCCCCCCC)O)C)C
Molecular Formula	C41H60O3
Wikipedia	2,6-bis((2-hydroxy-5-methyl-3-nonylphenyl)methyl)-4-methylphenol

From Pubchem

Property Name	Property Value
Molecular Weight	600.928
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	20
Complexity	667.0
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 M A A A A A A A A A B U 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	60.7
Monoisotopic Mass	600.454
Exact Mass	600.454
XLogP3	None
XLogP3-AA	15.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	44
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+	0.7625
Human Intestinal Absorption	HIA+	0.9965
Caco-2 Permeability	Caco2+	0.8386
P-glycoprotein Substrate	Substrate	0.6387
P-glycoprotein Inhibitor	Non-inhibitor	0.9048
P-glycoprotein Inhibitor	Inhibitor	0.5548
Renal Organic Cation Transporter	Non-inhibitor	0.8269
Distribution
Subcellular localization	Mitochondria	0.9018
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7484
CYP450 2D6 Substrate	Non-substrate	0.7792
CYP450 3A4 Substrate	Substrate	0.5739
CYP450 1A2 Inhibitor	Inhibitor	0.5757
CYP450 2C9 Inhibitor	Inhibitor	0.5295
CYP450 2D6 Inhibitor	Non-inhibitor	0.7463
CYP450 2C19 Inhibitor	Inhibitor	0.5362
CYP450 3A4 Inhibitor	Inhibitor	0.5874
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7214
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7902
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.6199
AMES Toxicity	Non AMES toxic	0.9547
Carcinogens	Non-carcinogens	0.8029
Fish Toxicity	High FHMT	0.9912
Tetrahymena Pyriformis Toxicity	High TPT	0.9994
Honey Bee Toxicity	High HBT	0.6698
Biodegradation	Not ready biodegradable	0.9742
Acute Oral Toxicity	IV	0.5717
Carcinogenicity (Three-class)	Non-required	0.6841

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.8698	LogS
Caco-2 Permeability	1.4715	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3899	LD50, mol/kg
Fish Toxicity	-0.1357	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.5328	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Diarylheptanoids
Subclass	Linear diarylheptanoids
Intermediate Tree Nodes	Not available
Direct Parent	Linear diarylheptanoids
Alternative Parents	Hydrocarbon derivatives Organooxygen compounds Toluenes Diphenylmethanes Para cresols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Linear 1,7-diphenylheptane skeleton - Diphenylmethane - P-cresol - Toluene - Phenol - 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 linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.