BUTYRIC ACID, 3,3-BIS(3-TERT-BUTYL-4-HYDROXYPHENYL)ETHYLENE ESTER

Mainterm	BUTYRIC ACID, 3,3-BIS(3-TERT-BUTYL-4-HYDROXYPHENYL)ETHYLENE ESTER
CAS Reg.No.(or other ID)	32509-66-3
Regnum	178.2010

From www.fda.gov

2D Structure
CID	122891
IUPAC Name	2-[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyloxy]ethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
InChI	InChI=1S/C50H66O8/c1-45(2,3)35-25-31(15-19-39(35)51)49(13,32-16-20-40(52)36(26-32)46(4,5)6)29-43(55)57-23-24-58-44(56)30-50(14,33-17-21-41(53)37(27-33)47(7,8)9)34-18-22-42(54)38(28-34)48(10,11)12/h15-22,25-28,51-54H,23-24,29-30H2,1-14H3
InChI Key	JOWXNCPELQZFHF-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=C(C=CC(=C1)C(C)(CC(=O)OCCOC(=O)CC(C)(C2=CC(=C(C=C2)O)C(C)(C)C)C3=CC(=C(C=C3)O)C(C)(C)C)C4=CC(=C(C=C4)O)C(C)(C)C)O
Molecular Formula	C50H66O8
Wikipedia	3,3-bis(3-tert-butyl-4- hydroxyphenyl)ethylene esterbutyric acid

From Pubchem

Property Name	Property Value
Molecular Weight	795.07
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	17
Complexity	1170.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 P 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 A A A A A A A A B V A A A G g A A C A A A D g S g m A I y D o A A B g C I A i D S C A A C A A A g I A A I i A E G C I g J J j K C E R K C c A A k w B E K m A e I y P C 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	134.0
Monoisotopic Mass	794.476
Exact Mass	794.476
XLogP3	None
XLogP3-AA	13.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	58
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-	0.5174
Human Intestinal Absorption	HIA+	0.8178
Caco-2 Permeability	Caco2+	0.5723
P-glycoprotein Substrate	Substrate	0.7052
P-glycoprotein Inhibitor	Non-inhibitor	0.5886
P-glycoprotein Inhibitor	Inhibitor	0.8467
Renal Organic Cation Transporter	Non-inhibitor	0.8167
Distribution
Subcellular localization	Mitochondria	0.9689
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7981
CYP450 2D6 Substrate	Non-substrate	0.8601
CYP450 3A4 Substrate	Substrate	0.6620
CYP450 1A2 Inhibitor	Non-inhibitor	0.6650
CYP450 2C9 Inhibitor	Non-inhibitor	0.5101
CYP450 2D6 Inhibitor	Non-inhibitor	0.9273
CYP450 2C19 Inhibitor	Non-inhibitor	0.7253
CYP450 3A4 Inhibitor	Non-inhibitor	0.8497
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8778
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9561
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6490
AMES Toxicity	Non AMES toxic	0.9328
Carcinogens	Non-carcinogens	0.8068
Fish Toxicity	High FHMT	0.9934
Tetrahymena Pyriformis Toxicity	High TPT	0.9988
Honey Bee Toxicity	High HBT	0.6355
Biodegradation	Not ready biodegradable	0.9828
Acute Oral Toxicity	III	0.5966
Carcinogenicity (Three-class)	Non-required	0.6036

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.7652	LogS
Caco-2 Permeability	0.6950	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9200	LD50, mol/kg
Fish Toxicity	0.3218	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.6846	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Bisphenols
Alternative Parents	Carboxylic acid esters Phenylpropanes Organic oxides Fatty acid esters Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Bisphenol - Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).