N,N'-DIPHENYL-P-PHENYLENEDIAMINE

Mainterm	N,N'-DIPHENYL-P-PHENYLENEDIAMINE
CAS Reg.No.(or other ID)	74-31-7
Regnum	175.105 175.320 176.170

From www.fda.gov

2D Structure
CID	6319
IUPAC Name	1-N,4-N-diphenylbenzene-1,4-diamine
InChI	InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H
InChI Key	UTGQNNCQYDRXCH-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3
Molecular Formula	C6H5NHC6H4NHC6H5
Wikipedia	N,N'-diphenyl-p-phenylenediamine

From Pubchem

Property Name	Property Value
Molecular Weight	260.34
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	231.0
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 A A A A A A A A A B U A A A H A A Q A A A A C A i B E A A w w I L A A A C A A C R C Q A C C A A A h A g A I i A A A Z I g I I G L A k Z G E I A h g k A D I y A c Q A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	24.1
Monoisotopic Mass	260.131
Exact Mass	260.131
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.9556
Human Intestinal Absorption	HIA+	0.9466
Caco-2 Permeability	Caco2+	0.8276
P-glycoprotein Substrate	Non-substrate	0.7892
P-glycoprotein Inhibitor	Non-inhibitor	0.9190
P-glycoprotein Inhibitor	Non-inhibitor	0.9170
Renal Organic Cation Transporter	Non-inhibitor	0.8178
Distribution
Subcellular localization	Lysosome	0.4164
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7991
CYP450 2D6 Substrate	Non-substrate	0.8621
CYP450 3A4 Substrate	Non-substrate	0.7926
CYP450 1A2 Inhibitor	Inhibitor	0.7163
CYP450 2C9 Inhibitor	Inhibitor	0.7974
CYP450 2D6 Inhibitor	Non-inhibitor	0.8007
CYP450 2C19 Inhibitor	Inhibitor	0.8657
CYP450 3A4 Inhibitor	Non-inhibitor	0.8692
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8638
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9585
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8683
AMES Toxicity	AMES toxic	0.6018
Carcinogens	Carcinogens	0.5867
Fish Toxicity	High FHMT	0.8849
Tetrahymena Pyriformis Toxicity	High TPT	0.9932
Honey Bee Toxicity	Low HBT	0.7406
Biodegradation	Not ready biodegradable	0.9625
Acute Oral Toxicity	III	0.8290
Carcinogenicity (Three-class)	Non-required	0.6355

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1828	LogS
Caco-2 Permeability	1.7499	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2270	LD50, mol/kg
Fish Toxicity	1.0501	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3039	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Aniline and substituted anilines
Intermediate Tree Nodes	Not available
Direct Parent	Aniline and substituted anilines
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Secondary amines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aniline or substituted anilines - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.