Phosphonic acid, [[3,5-bis(1,1-dimethylethyl-4-hydroxyphenyl]methyl]-, diethyl ester

Mainterm	Phosphonic acid, [[3,5-bis(1,1-dimethylethyl-4-hydroxyphenyl]methyl]-, diethyl ester
CAS Reg.No.(or other ID)	976-56-7
Regnum

From www.fda.gov

2D Structure
CID	70421
IUPAC Name	2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol
InChI	InChI=1S/C19H33O4P/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8/h11-12,20H,9-10,13H2,1-8H3
InChI Key	GJDRKHHGPHLVNI-UHFFFAOYSA-N
Canonical SMILES	CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)OCC
Molecular Formula	C19H33O4P
Wikipedia	diethyl 3,5-di-tert-butyl-4-hydroxybenzylphosphonate

From Pubchem

Property Name	Property Value
Molecular Weight	356.443
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Complexity	402.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O 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 w A A A A A A A A A A A B A A A A G g g A C C A A D g S o m A I y B o A A A x C A Q i B C A I A C A A A g I A A A i A A E 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 O 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	55.8
Monoisotopic Mass	356.212
Exact Mass	356.212
XLogP3	None
XLogP3-AA	4.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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+	0.8642
Human Intestinal Absorption	HIA+	0.9706
Caco-2 Permeability	Caco2+	0.5321
P-glycoprotein Substrate	Non-substrate	0.5250
P-glycoprotein Inhibitor	Inhibitor	0.5404
P-glycoprotein Inhibitor	Non-inhibitor	0.9353
Renal Organic Cation Transporter	Non-inhibitor	0.8871
Distribution
Subcellular localization	Mitochondria	0.8918
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8319
CYP450 2D6 Substrate	Non-substrate	0.7758
CYP450 3A4 Substrate	Substrate	0.6145
CYP450 1A2 Inhibitor	Non-inhibitor	0.7595
CYP450 2C9 Inhibitor	Non-inhibitor	0.7179
CYP450 2D6 Inhibitor	Non-inhibitor	0.9134
CYP450 2C19 Inhibitor	Non-inhibitor	0.6297
CYP450 3A4 Inhibitor	Non-inhibitor	0.6419
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7951
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5753
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6840
AMES Toxicity	Non AMES toxic	0.8987
Carcinogens	Non-carcinogens	0.5235
Fish Toxicity	High FHMT	0.8815
Tetrahymena Pyriformis Toxicity	High TPT	0.9835
Honey Bee Toxicity	High HBT	0.8658
Biodegradation	Not ready biodegradable	0.9692
Acute Oral Toxicity	III	0.4051
Carcinogenicity (Three-class)	Non-required	0.6397

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0870	LogS
Caco-2 Permeability	0.4812	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3557	LD50, mol/kg
Fish Toxicity	1.0561	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7066	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	Organopnictogen compounds Phenols Phosphonic acid esters Hydrocarbon derivatives Organic oxides Organooxygen compounds Dialkyl alkylphosphonates Organophosphorus compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Dialkyl alkylphosphonate - Phosphonic acid diester - Phenol - Phosphonic acid ester - Organophosphonic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.