phenol, 4,4'-(2,2,2-trifluoro-1-(trifluoromethylethylidenebis-

Mainterm	phenol, 4,4'-(2,2,2-trifluoro-1-(trifluoromethylethylidenebis-
CAS Reg.No.(or other ID)	1478-61-1
Regnum

From www.fda.gov

2D Structure
CID	73864
IUPAC Name	4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
InChI	InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
InChI Key	ZFVMWEVVKGLCIJ-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O
Molecular Formula	C15H10F6O2
Wikipedia	bisphenol AF

From Pubchem

Property Name	Property Value
Molecular Weight	336.233
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Complexity	352.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M c 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 w A A C A A A D g S A m B 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 A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	40.5
Monoisotopic Mass	336.058
Exact Mass	336.058
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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+	0.9235
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8069
P-glycoprotein Substrate	Non-substrate	0.7051
P-glycoprotein Inhibitor	Non-inhibitor	0.9059
P-glycoprotein Inhibitor	Non-inhibitor	0.8814
Renal Organic Cation Transporter	Non-inhibitor	0.8577
Distribution
Subcellular localization	Mitochondria	0.9030
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8108
CYP450 2D6 Substrate	Non-substrate	0.8714
CYP450 3A4 Substrate	Non-substrate	0.6135
CYP450 1A2 Inhibitor	Inhibitor	0.5629
CYP450 2C9 Inhibitor	Inhibitor	0.6106
CYP450 2D6 Inhibitor	Non-inhibitor	0.9073
CYP450 2C19 Inhibitor	Inhibitor	0.6595
CYP450 3A4 Inhibitor	Non-inhibitor	0.7209
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5798
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9340
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7886
AMES Toxicity	Non AMES toxic	0.9281
Carcinogens	Non-carcinogens	0.6904
Fish Toxicity	High FHMT	0.8569
Tetrahymena Pyriformis Toxicity	High TPT	0.9938
Honey Bee Toxicity	High HBT	0.8079
Biodegradation	Not ready biodegradable	0.9931
Acute Oral Toxicity	III	0.7874
Carcinogenicity (Three-class)	Non-required	0.5966

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5798	LogS
Caco-2 Permeability	1.5178	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0260	LD50, mol/kg
Fish Toxicity	0.0990	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.9435	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	Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Organofluorides Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Bisphenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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).