ALPHA-(P-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL)-OMEGA-HYDROXYPOLY(OXYETHYLENE)(1 MOL)

Mainterm	ALPHA-(P-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL)-OMEGA-HYDROXYPOLY(OXYETHYLENE)(1 MOL)
Doc Type	NIL
CAS Reg.No.(or other ID)	2315-67-5
Regnum	175.105 172.710

From www.fda.gov

2D Structure
CID	5590
IUPAC Name	2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol
InChI	InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3
InChI Key	JYCQQPHGFMYQCF-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO
Molecular Formula	C16H26O2
Wikipedia	Triton X-100

From Pubchem

Property Name	Property Value
Molecular Weight	250.382
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	232.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 A A A A A A A A A A A B A A A A G g A A C A A A D g 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	29.5
Monoisotopic Mass	250.193
Exact Mass	250.193
XLogP3	None
XLogP3-AA	4.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.8785
Human Intestinal Absorption	HIA+	0.9920
Caco-2 Permeability	Caco2+	0.7748
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.6045
P-glycoprotein Inhibitor	Non-inhibitor	0.5769
Renal Organic Cation Transporter	Non-inhibitor	0.8442
Distribution
Subcellular localization	Mitochondria	0.7750
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7944
CYP450 2D6 Substrate	Non-substrate	0.6567
CYP450 3A4 Substrate	Substrate	0.5305
CYP450 1A2 Inhibitor	Non-inhibitor	0.7241
CYP450 2C9 Inhibitor	Non-inhibitor	0.9059
CYP450 2D6 Inhibitor	Non-inhibitor	0.9010
CYP450 2C19 Inhibitor	Non-inhibitor	0.8179
CYP450 3A4 Inhibitor	Non-inhibitor	0.8654
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9318
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9138
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8307
AMES Toxicity	Non AMES toxic	0.8426
Carcinogens	Non-carcinogens	0.6610
Fish Toxicity	Low FHMT	0.6581
Tetrahymena Pyriformis Toxicity	High TPT	0.8949
Honey Bee Toxicity	High HBT	0.7783
Biodegradation	Not ready biodegradable	0.8917
Acute Oral Toxicity	III	0.8930
Carcinogenicity (Three-class)	Non-required	0.5949

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4315	LogS
Caco-2 Permeability	1.4889	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7139	LD50, mol/kg
Fish Toxicity	2.0174	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4051	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Alkyl aryl ethers Primary alcohols Hydrocarbon derivatives Phenoxy compounds Phenol ethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.