4,4'-CYCLOHEXYLIDENEBIS(2-CYCLOHEXYLPHENOL)

Mainterm	4,4'-CYCLOHEXYLIDENEBIS(2-CYCLOHEXYLPHENOL)
CAS Reg.No.(or other ID)	4221-68-5
Regnum	178.2010

From www.fda.gov

2D Structure
CID	21943953
IUPAC Name	2-cyclohexyl-4-[1-(3-cyclohexyl-4-hydroxyphenyl)cyclohexyl]phenol
InChI	InChI=1S/C30H40O2/c31-28-16-14-24(20-26(28)22-10-4-1-5-11-22)30(18-8-3-9-19-30)25-15-17-29(32)27(21-25)23-12-6-2-7-13-23/h14-17,20-23,31-32H,1-13,18-19H2
InChI Key	DNCLEPRFPJLBTQ-UHFFFAOYSA-N
Canonical SMILES	C1CCC(CC1)C2=C(C=CC(=C2)C3(CCCCC3)C4=CC(=C(C=C4)O)C5CCCCC5)O
Molecular Formula	C30H40O2
Wikipedia	1,1-bis(3-cyclohexyl-4-hydroxyphenyl)cyclohexane

From Pubchem

Property Name	Property Value
Molecular Weight	432.648
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	525.0
CACTVS Substructure Key Fingerprint	A A A D c f 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 G D A A A A A A A B Q A A A G g A A C A A A D w S A m A A w 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 w P A P o 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	432.303
Exact Mass	432.303
XLogP3	None
XLogP3-AA	10.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	32
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+	0.8635
Human Intestinal Absorption	HIA+	0.9939
Caco-2 Permeability	Caco2+	0.8221
P-glycoprotein Substrate	Non-substrate	0.5705
P-glycoprotein Inhibitor	Non-inhibitor	0.9457
P-glycoprotein Inhibitor	Non-inhibitor	0.6059
Renal Organic Cation Transporter	Non-inhibitor	0.7785
Distribution
Subcellular localization	Mitochondria	0.9489
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7424
CYP450 2D6 Substrate	Non-substrate	0.8579
CYP450 3A4 Substrate	Non-substrate	0.5099
CYP450 1A2 Inhibitor	Non-inhibitor	0.5681
CYP450 2C9 Inhibitor	Inhibitor	0.7643
CYP450 2D6 Inhibitor	Non-inhibitor	0.9213
CYP450 2C19 Inhibitor	Inhibitor	0.6004
CYP450 3A4 Inhibitor	Non-inhibitor	0.8400
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6389
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8695
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6153
AMES Toxicity	Non AMES toxic	0.9203
Carcinogens	Non-carcinogens	0.8139
Fish Toxicity	High FHMT	0.9584
Tetrahymena Pyriformis Toxicity	High TPT	0.9331
Honey Bee Toxicity	High HBT	0.6478
Biodegradation	Not ready biodegradable	0.9748
Acute Oral Toxicity	III	0.7471
Carcinogenicity (Three-class)	Non-required	0.5241

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7157	LogS
Caco-2 Permeability	1.5697	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1182	LD50, mol/kg
Fish Toxicity	0.6087	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.7904	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	1-hydroxy-2-unsubstituted benzenoids Cyclohexylphenols Hydrocarbon derivatives Organooxygen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Cyclohexylphenol - 1-hydroxy-2-unsubstituted benzenoid - 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.