PHOSPHOROUS ACID, CYCLIC BUTYLETHYL PROPANEDIOL, 2,4,6-TRI-TERT-BUTYLPHENYL ESTER

Mainterm	PHOSPHOROUS ACID, CYCLIC BUTYLETHYL PROPANEDIOL, 2,4,6-TRI-TERT-BUTYLPHENYL ESTER
CAS Reg.No.(or other ID)	161717-32-4
Regnum	178.2010

From www.fda.gov

2D Structure
CID	10961369
IUPAC Name	5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane
InChI	InChI=1S/C27H47O3P/c1-12-14-15-27(13-2)18-28-31(29-19-27)30-23-21(25(6,7)8)16-20(24(3,4)5)17-22(23)26(9,10)11/h16-17H,12-15,18-19H2,1-11H3
InChI Key	HVDJXXVDNDLBQY-UHFFFAOYSA-N
Canonical SMILES	CCCCC1(COP(OC1)OC2=C(C=C(C=C2C(C)(C)C)C(C)(C)C)C(C)(C)C)CC
Molecular Formula	C27H47O3P
Wikipedia	2,4,6-tri-tert-butylphenyl cyclic butylethylpropanediyl phosphite

From Pubchem

Property Name	Property Value
Molecular Weight	450.644
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Complexity	522.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 M A I A A A A A A A A A A A A A A A A A A A A A A A A 0 Q A A A A A A A A A A B A A A A G g A A A C A A D g S g m A I y B o A A A R C A A i B C A A A C A A A g I A A A i A A E C I g I J i K A E R K A M A A l w B E I i A e A w P A P o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	27.7
Monoisotopic Mass	450.326
Exact Mass	450.326
XLogP3	None
XLogP3-AA	9.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	31
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+	0.9706
Human Intestinal Absorption	HIA+	0.9945
Caco-2 Permeability	Caco2+	0.5524
P-glycoprotein Substrate	Substrate	0.6764
P-glycoprotein Inhibitor	Inhibitor	0.8813
P-glycoprotein Inhibitor	Non-inhibitor	0.5137
Renal Organic Cation Transporter	Non-inhibitor	0.7745
Distribution
Subcellular localization	Mitochondria	0.7753
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8266
CYP450 2D6 Substrate	Non-substrate	0.7654
CYP450 3A4 Substrate	Substrate	0.6356
CYP450 1A2 Inhibitor	Non-inhibitor	0.6569
CYP450 2C9 Inhibitor	Non-inhibitor	0.6534
CYP450 2D6 Inhibitor	Non-inhibitor	0.8782
CYP450 2C19 Inhibitor	Non-inhibitor	0.6077
CYP450 3A4 Inhibitor	Non-inhibitor	0.5822
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6345
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.5772
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6248
AMES Toxicity	Non AMES toxic	0.8216
Carcinogens	Non-carcinogens	0.7113
Fish Toxicity	High FHMT	0.9725
Tetrahymena Pyriformis Toxicity	High TPT	0.9976
Honey Bee Toxicity	High HBT	0.7939
Biodegradation	Not ready biodegradable	0.9928
Acute Oral Toxicity	III	0.4140
Carcinogenicity (Three-class)	Non-required	0.6186

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.0520	LogS
Caco-2 Permeability	1.0715	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7814	LD50, mol/kg
Fish Toxicity	0.6777	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3602	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	Phenoxy compounds Organooxygen compounds Hydrocarbon derivatives Oxacyclic compounds Organic phosphites
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpropane - Phenoxy compound - Organic phosphite - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.