2ALPHA,6ALPHA-BIS(6-HYDROXY-M-TOLYL)MESITOL

Mainterm	2ALPHA,6ALPHA-BIS(6-HYDROXY-M-TOLYL)MESITOL
CAS Reg.No.(or other ID)	1620-68-4
Regnum

From www.fda.gov

2D Structure
CID	74181
IUPAC Name	2,6-bis[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
InChI	InChI=1S/C23H24O3/c1-14-4-6-21(24)17(8-14)12-19-10-16(3)11-20(23(19)26)13-18-9-15(2)5-7-22(18)25/h4-11,24-26H,12-13H2,1-3H3
InChI Key	MAQOZOILPAMFSW-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C=C1)O)CC2=CC(=CC(=C2O)CC3=C(C=CC(=C3)C)O)C
Molecular Formula	C23H24O3

From Pubchem

Property Name	Property Value
Molecular Weight	348.442
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	401.0
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 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 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 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	348.173
Exact Mass	348.173
XLogP3	None
XLogP3-AA	5.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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+	0.7648
Human Intestinal Absorption	HIA+	0.9938
Caco-2 Permeability	Caco2+	0.8466
P-glycoprotein Substrate	Non-substrate	0.6167
P-glycoprotein Inhibitor	Non-inhibitor	0.8273
P-glycoprotein Inhibitor	Non-inhibitor	0.6501
Renal Organic Cation Transporter	Non-inhibitor	0.8523
Distribution
Subcellular localization	Mitochondria	0.9346
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7689
CYP450 2D6 Substrate	Non-substrate	0.7503
CYP450 3A4 Substrate	Non-substrate	0.5542
CYP450 1A2 Inhibitor	Non-inhibitor	0.9045
CYP450 2C9 Inhibitor	Non-inhibitor	0.6668
CYP450 2D6 Inhibitor	Non-inhibitor	0.9231
CYP450 2C19 Inhibitor	Inhibitor	0.5216
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7013
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8556
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6889
AMES Toxicity	Non AMES toxic	0.9507
Carcinogens	Non-carcinogens	0.7803
Fish Toxicity	High FHMT	0.9248
Tetrahymena Pyriformis Toxicity	High TPT	0.9924
Honey Bee Toxicity	High HBT	0.7333
Biodegradation	Not ready biodegradable	0.9751
Acute Oral Toxicity	III	0.7979
Carcinogenicity (Three-class)	Non-required	0.6743

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3225	LogS
Caco-2 Permeability	1.3028	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7972	LD50, mol/kg
Fish Toxicity	0.7393	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.8946	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	Diphenylmethanes Para cresols Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Toluenes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Linear 1,7-diphenylheptane skeleton - Diphenylmethane - P-cresol - 1-hydroxy-2-unsubstituted benzenoid - 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.