4,4'-DIMETHOXYDIPHENYLAMINE

From www.fda.gov

2D Structure
CID	7571
IUPAC Name	4-methoxy-N-(4-methoxyphenyl)aniline
InChI	InChI=1S/C14H15NO2/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h3-10,15H,1-2H3
InChI Key	VCOONNWIINSFBA-UHFFFAOYSA-N
Canonical SMILES	COC1=CC=C(C=C1)NC2=CC=C(C=C2)OC
Molecular Formula	C14H15NO2
Wikipedia	4,4'-dimethoxydiphenylamine

From Pubchem

Property Name	Property Value
Molecular Weight	229.279
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	184.0
CACTVS Substructure Key Fingerprint	A A A D c c B y M 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 A A A A A A A A A A B Q A A A H g A Q A A A A C A y B k A I y x o L A B A C A A C R C Q A C C C A A h I g A I i A A G b I g M J m L E s Z u E M C h k 0 B H I 6 A e w Q A A A A E A A A A A A A A A A g A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	30.5
Monoisotopic Mass	229.11
Exact Mass	229.11
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.8982
Human Intestinal Absorption	HIA+	0.9948
Caco-2 Permeability	Caco2+	0.8461
P-glycoprotein Substrate	Non-substrate	0.7959
P-glycoprotein Inhibitor	Non-inhibitor	0.7291
P-glycoprotein Inhibitor	Non-inhibitor	0.8548
Renal Organic Cation Transporter	Non-inhibitor	0.7933
Distribution
Subcellular localization	Mitochondria	0.6199
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7648
CYP450 2D6 Substrate	Substrate	0.5773
CYP450 3A4 Substrate	Substrate	0.5165
CYP450 1A2 Inhibitor	Inhibitor	0.8397
CYP450 2C9 Inhibitor	Non-inhibitor	0.8382
CYP450 2D6 Inhibitor	Non-inhibitor	0.7499
CYP450 2C19 Inhibitor	Inhibitor	0.6794
CYP450 3A4 Inhibitor	Non-inhibitor	0.5569
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7875
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8404
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8129
AMES Toxicity	AMES toxic	0.5531
Carcinogens	Non-carcinogens	0.7393
Fish Toxicity	High FHMT	0.7606
Tetrahymena Pyriformis Toxicity	High TPT	0.9898
Honey Bee Toxicity	High HBT	0.6464
Biodegradation	Not ready biodegradable	0.8855
Acute Oral Toxicity	III	0.8593
Carcinogenicity (Three-class)	Danger	0.3584

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3877	LogS
Caco-2 Permeability	1.6103	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9556	LD50, mol/kg
Fish Toxicity	0.8922	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9372	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Aminophenyl ethers
Intermediate Tree Nodes	Not available
Direct Parent	Aminophenyl ethers
Alternative Parents	Organopnictogen compounds Alkyl aryl ethers Methoxybenzenes Methoxyanilines Hydrocarbon derivatives Anisoles Phenoxy compounds Secondary amines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Secondary amine - Ether - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.