TRIS(P-TERT-BUTYLPHENYL) PHOSPHATE

Mainterm	TRIS(P-TERT-BUTYLPHENYL) PHOSPHATE
CAS Reg.No.(or other ID)	78-33-1
Regnum	175.105

From www.fda.gov

2D Structure
CID	6530
IUPAC Name	tris(4-tert-butylphenyl) phosphate
InChI	InChI=1S/C30H39O4P/c1-28(2,3)22-10-16-25(17-11-22)32-35(31,33-26-18-12-23(13-19-26)29(4,5)6)34-27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3
InChI Key	LORSVOJSXMHDHF-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C
Molecular Formula	C30H39O4P
Wikipedia	tris(tert-butylphenyl)phosphate

From Pubchem

Property Name	Property Value
Molecular Weight	494.612
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Complexity	594.0
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 Y M A A A A A A A A A B U A A A G g A A A C A A D g S A m A A y B o A A A R C A Q i B C A I A C A A A g I A A I i A A G C I g I J i K A E R K A M A A k w B E I i A e A w N 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	44.8
Monoisotopic Mass	494.259
Exact Mass	494.259
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	35
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+	0.9232
Human Intestinal Absorption	HIA+	0.9950
Caco-2 Permeability	Caco2+	0.5919
P-glycoprotein Substrate	Non-substrate	0.6460
P-glycoprotein Inhibitor	Inhibitor	0.5432
P-glycoprotein Inhibitor	Non-inhibitor	0.9486
Renal Organic Cation Transporter	Non-inhibitor	0.8915
Distribution
Subcellular localization	Mitochondria	0.8536
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7610
CYP450 2D6 Substrate	Non-substrate	0.7888
CYP450 3A4 Substrate	Substrate	0.6330
CYP450 1A2 Inhibitor	Non-inhibitor	0.5617
CYP450 2C9 Inhibitor	Non-inhibitor	0.6382
CYP450 2D6 Inhibitor	Non-inhibitor	0.9444
CYP450 2C19 Inhibitor	Non-inhibitor	0.5286
CYP450 3A4 Inhibitor	Inhibitor	0.6476
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5663
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7947
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8379
AMES Toxicity	Non AMES toxic	0.9482
Carcinogens	Carcinogens	0.5000
Fish Toxicity	High FHMT	0.9414
Tetrahymena Pyriformis Toxicity	High TPT	0.9279
Honey Bee Toxicity	High HBT	0.9299
Biodegradation	Not ready biodegradable	0.9608
Acute Oral Toxicity	IV	0.6304
Carcinogenicity (Three-class)	Non-required	0.5405

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-6.0429	LogS
Caco-2 Permeability	0.7785	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4154	LD50, mol/kg
Fish Toxicity	-0.4890	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1777	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives
Subclass	Phosphate esters
Intermediate Tree Nodes	Aryl phosphates
Direct Parent	Aryl phosphotriesters
Alternative Parents	Phenylpropanes Hydrocarbon derivatives Organic oxides Organooxygen compounds Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aryl phosphotriester - Phenylpropane - Phenoxy compound - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three positions.