TRIPHENYLPHOSPHOROTHIOATE, O,O,O-

Mainterm	TRIPHENYLPHOSPHOROTHIOATE, O,O,O-
CAS Reg.No.(or other ID)	597-82-0
Regnum	178.3570

From www.fda.gov

2D Structure
CID	69011
IUPAC Name	triphenoxy(sulfanylidene)-$l^{5}-phosphane
InChI	InChI=1S/C18H15O3PS/c23-22(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H
InChI Key	IKXFIBBKEARMLL-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)OP(=S)(OC2=CC=CC=C2)OC3=CC=CC=C3
Molecular Formula	C18H15O3PS
Wikipedia	O,O,O-triphenyl phosphorothioate

From Pubchem

Property Name	Property Value
Molecular Weight	342.349
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Complexity	329.0
CACTVS Substructure Key Fingerprint	A A A D c c B 4 M A J 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 C A S A k A A w B o A A A R C A A C B C A A 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 Q 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 A A A A A A A = =
Topological Polar Surface Area	59.8
Monoisotopic Mass	342.048
Exact Mass	342.048
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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+	0.9521
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5359
P-glycoprotein Substrate	Non-substrate	0.8330
P-glycoprotein Inhibitor	Inhibitor	0.5478
P-glycoprotein Inhibitor	Non-inhibitor	0.9871
Renal Organic Cation Transporter	Non-inhibitor	0.8658
Distribution
Subcellular localization	Mitochondria	0.7955
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7249
CYP450 2D6 Substrate	Non-substrate	0.7926
CYP450 3A4 Substrate	Non-substrate	0.5867
CYP450 1A2 Inhibitor	Inhibitor	0.5781
CYP450 2C9 Inhibitor	Inhibitor	0.5233
CYP450 2D6 Inhibitor	Non-inhibitor	0.9215
CYP450 2C19 Inhibitor	Inhibitor	0.6698
CYP450 3A4 Inhibitor	Inhibitor	0.5876
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6511
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7898
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8425
AMES Toxicity	Non AMES toxic	0.8862
Carcinogens	Non-carcinogens	0.5732
Fish Toxicity	High FHMT	0.9539
Tetrahymena Pyriformis Toxicity	High TPT	0.9381
Honey Bee Toxicity	High HBT	0.9586
Biodegradation	Not ready biodegradable	0.8951
Acute Oral Toxicity	III	0.7606
Carcinogenicity (Three-class)	Non-required	0.5638

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.7012	LogS
Caco-2 Permeability	0.8471	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.9118	LD50, mol/kg
Fish Toxicity	0.8343	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9838	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic thiophosphoric acids and derivatives
Subclass	Thiophosphoric acid esters
Intermediate Tree Nodes	Aryl thiophosphates
Direct Parent	Phenyl thiophosphates
Alternative Parents	Hydrocarbon derivatives Thiophosphate triesters Organooxygen compounds Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenyl thiophosphate - Phenoxy compound - Thiophosphate triester - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.