DI-BETA-NAPHTHYL-P-PHENYLENEDIAMINE

Mainterm	DI-BETA-NAPHTHYL-P-PHENYLENEDIAMINE
CAS Reg.No.(or other ID)	1323-70-2
Regnum	175.105 175.300 177.1210

From www.fda.gov

2D Structure
CID	6451230
IUPAC Name	2,3-dinaphthalen-2-ylbenzene-1,4-diamine
InChI	InChI=1S/C26H20N2/c27-23-13-14-24(28)26(22-12-10-18-6-2-4-8-20(18)16-22)25(23)21-11-9-17-5-1-3-7-19(17)15-21/h1-16H,27-28H2
InChI Key	KJNQZNYESTUILY-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C=C(C=CC2=C1)C3=C(C=CC(=C3C4=CC5=CC=CC=C5C=C4)N)N
Molecular Formula	C26H20N2

From Pubchem

Property Name	Property Value
Molecular Weight	360.46
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	473.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 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 w Y M G D A A A A A A D B V A A A H A A Q A A A A D A i B G A A w w M B A A A C A A i R C Q A C C A A A g A g A I i A A A Z I g I I C K A k Z G A I A B g k A A I y A c Q g M A O w A C C Q A A S A A C A A Q S A A C Q A A A A A A A A A A A = =
Topological Polar Surface Area	52.0
Monoisotopic Mass	360.163
Exact Mass	360.163
XLogP3	None
XLogP3-AA	6.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
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+	0.9383
Human Intestinal Absorption	HIA+	0.9936
Caco-2 Permeability	Caco2+	0.6689
P-glycoprotein Substrate	Non-substrate	0.7502
P-glycoprotein Inhibitor	Non-inhibitor	0.8039
P-glycoprotein Inhibitor	Non-inhibitor	0.7682
Renal Organic Cation Transporter	Non-inhibitor	0.8688
Distribution
Subcellular localization	Lysosome	0.4324
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8413
CYP450 2D6 Substrate	Non-substrate	0.8540
CYP450 3A4 Substrate	Non-substrate	0.7493
CYP450 1A2 Inhibitor	Inhibitor	0.9257
CYP450 2C9 Inhibitor	Inhibitor	0.8252
CYP450 2D6 Inhibitor	Non-inhibitor	0.8973
CYP450 2C19 Inhibitor	Inhibitor	0.6921
CYP450 3A4 Inhibitor	Non-inhibitor	0.6493
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9338
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9835
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6559
AMES Toxicity	AMES toxic	0.9439
Carcinogens	Carcinogens	0.5472
Fish Toxicity	High FHMT	0.9597
Tetrahymena Pyriformis Toxicity	High TPT	0.9679
Honey Bee Toxicity	Low HBT	0.7551
Biodegradation	Not ready biodegradable	0.9892
Acute Oral Toxicity	II	0.6508
Carcinogenicity (Three-class)	Non-required	0.5175

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.7487	LogS
Caco-2 Permeability	1.3741	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6735	LD50, mol/kg
Fish Toxicity	0.9884	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9753	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Phenylnaphthalenes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylnaphthalenes
Alternative Parents	Hydrocarbon derivatives Aniline and substituted anilines Primary amines
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Phenylnaphthalene - Aniline or substituted anilines - Monocyclic benzene moiety - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.