4,4'-ISOPROPYLIDENE-BIS(P-PHENYLENEOXY)-DI-2-PROPANOL

Mainterm	4,4'-ISOPROPYLIDENE-BIS(P-PHENYLENEOXY)-DI-2-PROPANOL
CAS Reg.No.(or other ID)	116-37-0
Regnum	175.105

From www.fda.gov

2D Structure
CID	8306
IUPAC Name	1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
InChI	InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3
InChI Key	MIUUNYUUEFHIHM-UHFFFAOYSA-N
Canonical SMILES	CC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(C)O)O
Molecular Formula	C21H28O4
Wikipedia	Bisphenol A bis(2-hydroxypropyl) ether

From Pubchem

Property Name	Property Value
Molecular Weight	344.451
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Complexity	334.0
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 h S g m A I y B o A A B g C A A i B C A A A C C A A g I A A I i A A G C I g N N i K E M R q C O C C k w B E L q 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	58.9
Monoisotopic Mass	344.199
Exact Mass	344.199
XLogP3	None
XLogP3-AA	4.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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-	0.6072
Human Intestinal Absorption	HIA+	0.9657
Caco-2 Permeability	Caco2+	0.6020
P-glycoprotein Substrate	Substrate	0.6854
P-glycoprotein Inhibitor	Non-inhibitor	0.5122
P-glycoprotein Inhibitor	Inhibitor	0.5135
Renal Organic Cation Transporter	Non-inhibitor	0.8654
Distribution
Subcellular localization	Mitochondria	0.8594
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8012
CYP450 2D6 Substrate	Non-substrate	0.7943
CYP450 3A4 Substrate	Substrate	0.5858
CYP450 1A2 Inhibitor	Non-inhibitor	0.8394
CYP450 2C9 Inhibitor	Non-inhibitor	0.8294
CYP450 2D6 Inhibitor	Non-inhibitor	0.9121
CYP450 2C19 Inhibitor	Non-inhibitor	0.7584
CYP450 3A4 Inhibitor	Non-inhibitor	0.8807
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7789
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9807
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7870
AMES Toxicity	Non AMES toxic	0.9071
Carcinogens	Non-carcinogens	0.6958
Fish Toxicity	High FHMT	0.8724
Tetrahymena Pyriformis Toxicity	High TPT	0.9807
Honey Bee Toxicity	High HBT	0.7576
Biodegradation	Not ready biodegradable	0.9944
Acute Oral Toxicity	III	0.6995
Carcinogenicity (Three-class)	Non-required	0.6045

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8820	LogS
Caco-2 Permeability	0.6898	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5092	LD50, mol/kg
Fish Toxicity	1.0251	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3001	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	Alkyl aryl ethers Phenylpropanes Phenol ethers Hydrocarbon derivatives Phenoxy compounds Secondary alcohols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Secondary alcohol - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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.