BISPHENOL A

From www.fda.gov

2D Structure
CID	6623
IUPAC Name	4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
InChI	InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChI Key	IISBACLAFKSPIT-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
Molecular Formula	C15H16O2
Wikipedia	bisphenol A

From Pubchem

Property Name	Property Value
Molecular Weight	228.291
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	209.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 A A A A A A A A A A B Q A A A G g A A C A A A D g 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 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	228.115
Exact Mass	228.115
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.6925
Human Intestinal Absorption	HIA+	0.9957
Caco-2 Permeability	Caco2+	0.8784
P-glycoprotein Substrate	Non-substrate	0.5494
P-glycoprotein Inhibitor	Non-inhibitor	0.9048
P-glycoprotein Inhibitor	Non-inhibitor	0.9490
Renal Organic Cation Transporter	Non-inhibitor	0.8643
Distribution
Subcellular localization	Mitochondria	0.8727
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7553
CYP450 2D6 Substrate	Non-substrate	0.8379
CYP450 3A4 Substrate	Substrate	0.5162
CYP450 1A2 Inhibitor	Inhibitor	0.5276
CYP450 2C9 Inhibitor	Inhibitor	0.7061
CYP450 2D6 Inhibitor	Non-inhibitor	0.9305
CYP450 2C19 Inhibitor	Non-inhibitor	0.5944
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5417
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9619
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8543
AMES Toxicity	Non AMES toxic	0.9729
Carcinogens	Non-carcinogens	0.6607
Fish Toxicity	High FHMT	0.7880
Tetrahymena Pyriformis Toxicity	High TPT	0.8962
Honey Bee Toxicity	High HBT	0.7795
Biodegradation	Not ready biodegradable	0.9717
Acute Oral Toxicity	III	0.8640
Carcinogenicity (Three-class)	Non-required	0.6960

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2636	LogS
Caco-2 Permeability	1.5030	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8158	LD50, mol/kg
Fish Toxicity	1.2619	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.7787	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	1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives Phenylpropanes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Bisphenol - Phenylpropane - 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 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).