N,N'-DI-BETA-NAPHTHYL-P-PHENYLENEDIAMINE

Mainterm	N,N'-DI-BETA-NAPHTHYL-P-PHENYLENEDIAMINE
CAS Reg.No.(or other ID)	93-46-9
Regnum	177.2600

From www.fda.gov

2D Structure
CID	7142
IUPAC Name	1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine
InChI	InChI=1S/C26H20N2/c1-3-7-21-17-25(11-9-19(21)5-1)27-23-13-15-24(16-14-23)28-26-12-10-20-6-2-4-8-22(20)18-26/h1-18,27-28H
InChI Key	VETPHHXZEJAYOB-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4
Molecular Formula	C26H20N2
Wikipedia	N,N'-di-2-naphthalenyl-1,4-benzenediamine

From Pubchem

Property Name	Property Value
Molecular Weight	360.46
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	439.0
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 L A A A C A A i 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 g I A O i A C A Q A A Q A A A Q A Q C A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	24.1
Monoisotopic Mass	360.163
Exact Mass	360.163
XLogP3	None
XLogP3-AA	7.5
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+	0.9522
Human Intestinal Absorption	HIA+	0.9769
Caco-2 Permeability	Caco2+	0.7254
P-glycoprotein Substrate	Non-substrate	0.7368
P-glycoprotein Inhibitor	Non-inhibitor	0.8726
P-glycoprotein Inhibitor	Non-inhibitor	0.7968
Renal Organic Cation Transporter	Non-inhibitor	0.8320
Distribution
Subcellular localization	Lysosome	0.6517
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8120
CYP450 2D6 Substrate	Non-substrate	0.8161
CYP450 3A4 Substrate	Non-substrate	0.7573
CYP450 1A2 Inhibitor	Inhibitor	0.8837
CYP450 2C9 Inhibitor	Inhibitor	0.5000
CYP450 2D6 Inhibitor	Non-inhibitor	0.5766
CYP450 2C19 Inhibitor	Inhibitor	0.7325
CYP450 3A4 Inhibitor	Non-inhibitor	0.8062
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8717
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9518
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8146
AMES Toxicity	AMES toxic	0.9096
Carcinogens	Non-carcinogens	0.5134
Fish Toxicity	High FHMT	0.9216
Tetrahymena Pyriformis Toxicity	High TPT	0.9924
Honey Bee Toxicity	Low HBT	0.6606
Biodegradation	Not ready biodegradable	0.9808
Acute Oral Toxicity	III	0.8126
Carcinogenicity (Three-class)	Non-required	0.6239

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.9632	LogS
Caco-2 Permeability	1.5414	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9356	LD50, mol/kg
Fish Toxicity	1.0231	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2640	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Naphthalenes
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Secondary amines
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Naphthalene - Aniline or substituted anilines - Monocyclic benzene moiety - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.