ISOPROPOXYDIPHENYLAMINE, P-

From www.fda.gov

2D Structure
CID	7574
IUPAC Name	N-phenyl-4-propan-2-yloxyaniline
InChI	InChI=1S/C15H17NO/c1-12(2)17-15-10-8-14(9-11-15)16-13-6-4-3-5-7-13/h3-12,16H,1-2H3
InChI Key	CVVFFUKULYKOJR-UHFFFAOYSA-N
Canonical SMILES	CC(C)OC1=CC=C(C=C1)NC2=CC=CC=C2
Molecular Formula	C15H17NO
Wikipedia	4-isopropoxydiphenylamine

From Pubchem

Property Name	Property Value
Molecular Weight	227.307
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	203.0
CACTVS Substructure Key Fingerprint	A A A D c e B y I 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 B y h 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 G O C j 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	21.3
Monoisotopic Mass	227.131
Exact Mass	227.131
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+	0.9316
Human Intestinal Absorption	HIA+	0.9966
Caco-2 Permeability	Caco2+	0.8081
P-glycoprotein Substrate	Non-substrate	0.7522
P-glycoprotein Inhibitor	Non-inhibitor	0.6866
P-glycoprotein Inhibitor	Non-inhibitor	0.9085
Renal Organic Cation Transporter	Non-inhibitor	0.8134
Distribution
Subcellular localization	Mitochondria	0.6002
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7450
CYP450 2D6 Substrate	Substrate	0.5299
CYP450 3A4 Substrate	Substrate	0.5211
CYP450 1A2 Inhibitor	Inhibitor	0.8891
CYP450 2C9 Inhibitor	Inhibitor	0.5422
CYP450 2D6 Inhibitor	Non-inhibitor	0.5894
CYP450 2C19 Inhibitor	Inhibitor	0.8205
CYP450 3A4 Inhibitor	Non-inhibitor	0.8400
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8237
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8809
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7496
AMES Toxicity	Non AMES toxic	0.8056
Carcinogens	Non-carcinogens	0.6739
Fish Toxicity	High FHMT	0.9701
Tetrahymena Pyriformis Toxicity	High TPT	0.9890
Honey Bee Toxicity	High HBT	0.6541
Biodegradation	Not ready biodegradable	0.9606
Acute Oral Toxicity	III	0.8511
Carcinogenicity (Three-class)	Non-required	0.3898

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.7175	LogS
Caco-2 Permeability	1.4753	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0676	LD50, mol/kg
Fish Toxicity	0.1969	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3269	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 Aniline and substituted anilines Hydrocarbon derivatives Phenoxy compounds Secondary amines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aminophenyl ether - Phenoxy compound - Aniline or substituted anilines - Alkyl aryl ether - Monocyclic benzene moiety - Secondary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - 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.