N-PHENYL-N'-O-TOLYL-P-PHENYLENEDIAMINE

Mainterm	N-PHENYL-N'-O-TOLYL-P-PHENYLENEDIAMINE
CAS Reg.No.(or other ID)	27173-16-6
Regnum	177.2600

From www.fda.gov

2D Structure
CID	3015360
IUPAC Name	4-N-(2-methylphenyl)-1-N-phenylbenzene-1,4-diamine
InChI	InChI=1S/C19H18N2/c1-15-7-5-6-10-19(15)21-18-13-11-17(12-14-18)20-16-8-3-2-4-9-16/h2-14,20-21H,1H3
InChI Key	QFTSXPJTPSOVJG-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=CC=C1NC2=CC=C(C=C2)NC3=CC=CC=C3
Molecular Formula	C19H18N2

From Pubchem

Property Name	Property Value
Molecular Weight	274.367
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	290.0
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 D A i B G A A y w I 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 A A O A A C A A A A C A A A A A Q A A A A Q A A A A A A A A A A A = =
Topological Polar Surface Area	24.1
Monoisotopic Mass	274.147
Exact Mass	274.147
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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+	0.9547
Human Intestinal Absorption	HIA+	0.9668
Caco-2 Permeability	Caco2+	0.8394
P-glycoprotein Substrate	Non-substrate	0.7228
P-glycoprotein Inhibitor	Non-inhibitor	0.7435
P-glycoprotein Inhibitor	Non-inhibitor	0.9070
Renal Organic Cation Transporter	Non-inhibitor	0.8287
Distribution
Subcellular localization	Mitochondria	0.5109
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7209
CYP450 2D6 Substrate	Non-substrate	0.8358
CYP450 3A4 Substrate	Non-substrate	0.7454
CYP450 1A2 Inhibitor	Inhibitor	0.7798
CYP450 2C9 Inhibitor	Inhibitor	0.7558
CYP450 2D6 Inhibitor	Non-inhibitor	0.9016
CYP450 2C19 Inhibitor	Inhibitor	0.8023
CYP450 3A4 Inhibitor	Non-inhibitor	0.7859
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9251
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9534
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8057
AMES Toxicity	AMES toxic	0.8405
Carcinogens	Carcinogens	0.5487
Fish Toxicity	High FHMT	0.9212
Tetrahymena Pyriformis Toxicity	High TPT	0.9946
Honey Bee Toxicity	Low HBT	0.8147
Biodegradation	Not ready biodegradable	0.9767
Acute Oral Toxicity	III	0.6891
Carcinogenicity (Three-class)	Non-required	0.6113

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6287	LogS
Caco-2 Permeability	1.7458	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7343	LD50, mol/kg
Fish Toxicity	1.1969	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.6723	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Not available
Direct Parent	Aminotoluenes
Alternative Parents	Primary aromatic amines Hydrocarbon derivatives Secondary amines Aniline and substituted anilines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aminotoluene - Aniline or substituted anilines - Primary aromatic amine - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.