4,4-BIS(4-HYDROXYPHENYL)PENTANOIC ACID

Mainterm	4,4-BIS(4-HYDROXYPHENYL)PENTANOIC ACID
CAS Reg.No.(or other ID)	126-00-1
Regnum	175.300 177.1390

From www.fda.gov

2D Structure
CID	67174
IUPAC Name	4,4-bis(4-hydroxyphenyl)pentanoic acid
InChI	InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)
InChI Key	VKOUCJUTMGHNOR-UHFFFAOYSA-N
Canonical SMILES	CC(CCC(=O)O)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
Molecular Formula	C17H18O4
Wikipedia	diphenolic acid

From Pubchem

Property Name	Property Value
Molecular Weight	286.327
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	317.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 O 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 D o A A A 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 I J j K C E R K A c A A k w B E I m A e I y P C 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	77.8
Monoisotopic Mass	286.121
Exact Mass	286.121
XLogP3	None
XLogP3-AA	3.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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+	0.7023
Human Intestinal Absorption	HIA+	0.9773
Caco-2 Permeability	Caco2+	0.6807
P-glycoprotein Substrate	Substrate	0.6497
P-glycoprotein Inhibitor	Non-inhibitor	0.9557
P-glycoprotein Inhibitor	Non-inhibitor	0.9353
Renal Organic Cation Transporter	Non-inhibitor	0.8641
Distribution
Subcellular localization	Mitochondria	0.9054
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7173
CYP450 2D6 Substrate	Non-substrate	0.8742
CYP450 3A4 Substrate	Substrate	0.5097
CYP450 1A2 Inhibitor	Non-inhibitor	0.9045
CYP450 2C9 Inhibitor	Non-inhibitor	0.9071
CYP450 2D6 Inhibitor	Non-inhibitor	0.9395
CYP450 2C19 Inhibitor	Non-inhibitor	0.9026
CYP450 3A4 Inhibitor	Non-inhibitor	0.8370
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9407
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9605
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8893
AMES Toxicity	Non AMES toxic	0.9247
Carcinogens	Non-carcinogens	0.8949
Fish Toxicity	High FHMT	0.9658
Tetrahymena Pyriformis Toxicity	High TPT	0.8332
Honey Bee Toxicity	High HBT	0.6678
Biodegradation	Not ready biodegradable	0.7915
Acute Oral Toxicity	III	0.8652
Carcinogenicity (Three-class)	Non-required	0.6499

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0881	LogS
Caco-2 Permeability	0.7369	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9676	LD50, mol/kg
Fish Toxicity	0.7826	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6323	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	Organic oxides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Bisphenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocarboxylic acid or derivatives - Carboxylic acid - 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).