2-BIPHENYLYL DIPHENYL PHOSPHATE

Mainterm	2-BIPHENYLYL DIPHENYL PHOSPHATE
CAS Reg.No.(or other ID)	132-29-6
Regnum	175.105

From www.fda.gov

2D Structure
CID	67234
IUPAC Name	diphenyl (2-phenylphenyl) phosphate
InChI	InChI=1S/C24H19O4P/c25-29(26-21-14-6-2-7-15-21,27-22-16-8-3-9-17-22)28-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19H
InChI Key	QARIOUOTENZTDH-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C2=CC=CC=C2OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4
Molecular Formula	C24H19O4P
Wikipedia	2-biphenylyl diphenyl phosphate

From Pubchem

Property Name	Property Value
Molecular Weight	402.386
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	497.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 G A A A A A A A A B V A A A G g A A A C A A D A S A m A A w 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 O A O g A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	44.8
Monoisotopic Mass	402.102
Exact Mass	402.102
XLogP3	None
XLogP3-AA	6.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
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+	0.9641
Human Intestinal Absorption	HIA+	0.9956
Caco-2 Permeability	Caco2+	0.5727
P-glycoprotein Substrate	Non-substrate	0.7817
P-glycoprotein Inhibitor	Non-inhibitor	0.5387
P-glycoprotein Inhibitor	Non-inhibitor	0.9131
Renal Organic Cation Transporter	Non-inhibitor	0.8840
Distribution
Subcellular localization	Mitochondria	0.9244
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7766
CYP450 2D6 Substrate	Non-substrate	0.8155
CYP450 3A4 Substrate	Non-substrate	0.5345
CYP450 1A2 Inhibitor	Inhibitor	0.6055
CYP450 2C9 Inhibitor	Inhibitor	0.6579
CYP450 2D6 Inhibitor	Non-inhibitor	0.9333
CYP450 2C19 Inhibitor	Inhibitor	0.7931
CYP450 3A4 Inhibitor	Non-inhibitor	0.6926
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6947
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8288
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8244
AMES Toxicity	Non AMES toxic	0.9080
Carcinogens	Non-carcinogens	0.6701
Fish Toxicity	High FHMT	0.9742
Tetrahymena Pyriformis Toxicity	High TPT	0.9768
Honey Bee Toxicity	High HBT	0.8689
Biodegradation	Not ready biodegradable	0.7224
Acute Oral Toxicity	IV	0.6240
Carcinogenicity (Three-class)	Warning	0.4575

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.3033	LogS
Caco-2 Permeability	0.5106	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6048	LD50, mol/kg
Fish Toxicity	0.0962	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0218	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Biphenyls and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Biphenyls and derivatives
Alternative Parents	Organic oxides Organooxygen compounds Aryl phosphotriesters Hydrocarbon derivatives Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aryl phosphotriester - Biphenyl - Aryl phosphate - Phenoxy compound - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.