N-CYCLOHEXYL-N'-PHENYLPHENYLENEDIAMINE

Mainterm	N-CYCLOHEXYL-N'-PHENYLPHENYLENEDIAMINE
CAS Reg.No.(or other ID)	28209-54-3
Regnum	177.2600

From www.fda.gov

2D Structure
CID	92093
IUPAC Name	1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine
InChI	InChI=1S/C18H22N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2
InChI Key	ZRMMVODKVLXCBB-UHFFFAOYSA-N
Canonical SMILES	C1CCC(CC1)NC2=CC=C(C=C2)NC3=CC=CC=C3
Molecular Formula	C18H22N2
Wikipedia	N-cyclohexyl-N'-phenyl-p-phenylenediamine

From Pubchem

Property Name	Property Value
Molecular Weight	266.388
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	259.0
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 Q A A A H A A Q A A A A C C j B E A Q 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 I A I 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	266.178
Exact Mass	266.178
XLogP3	None
XLogP3-AA	5.3
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+	0.9678
Human Intestinal Absorption	HIA+	0.9474
Caco-2 Permeability	Caco2+	0.6389
P-glycoprotein Substrate	Non-substrate	0.5941
P-glycoprotein Inhibitor	Non-inhibitor	0.8871
P-glycoprotein Inhibitor	Non-inhibitor	0.8868
Renal Organic Cation Transporter	Non-inhibitor	0.6417
Distribution
Subcellular localization	Lysosome	0.4901
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7912
CYP450 2D6 Substrate	Non-substrate	0.6877
CYP450 3A4 Substrate	Non-substrate	0.7415
CYP450 1A2 Inhibitor	Inhibitor	0.6872
CYP450 2C9 Inhibitor	Non-inhibitor	0.8889
CYP450 2D6 Inhibitor	Non-inhibitor	0.7417
CYP450 2C19 Inhibitor	Non-inhibitor	0.6678
CYP450 3A4 Inhibitor	Non-inhibitor	0.9416
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6243
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8785
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6869
AMES Toxicity	Non AMES toxic	0.7540
Carcinogens	Non-carcinogens	0.7493
Fish Toxicity	High FHMT	0.9683
Tetrahymena Pyriformis Toxicity	High TPT	0.9910
Honey Bee Toxicity	Low HBT	0.7826
Biodegradation	Not ready biodegradable	0.9026
Acute Oral Toxicity	III	0.7955
Carcinogenicity (Three-class)	Non-required	0.7404

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0914	LogS
Caco-2 Permeability	1.5592	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1557	LD50, mol/kg
Fish Toxicity	1.2645	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0822	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Aralkylamines
Direct Parent	Phenylalkylamines
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Cyclohexylamines Aniline and substituted anilines Secondary alkylarylamines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Cyclohexylamine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.