4,4'-BIS(ALPHA, ALPHA-DIMETHYLBENZYL)DIPHENYLAMINE

Mainterm	4,4'-BIS(ALPHA, ALPHA-DIMETHYLBENZYL)DIPHENYLAMINE
CAS Reg.No.(or other ID)	10081-67-1
Regnum	175.105 175.300 178.2010 177.1590

From www.fda.gov

2D Structure
CID	82343
IUPAC Name	4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
InChI	InChI=1S/C30H31N/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)31-28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22,31H,1-4H3
InChI Key	UJAWGGOCYUPCPS-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)NC3=CC=C(C=C3)C(C)(C)C4=CC=CC=C4
Molecular Formula	C30H31N

From Pubchem

Property Name	Property Value
Molecular Weight	405.585
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Complexity	473.0
CACTVS Substructure Key Fingerprint	A A A D c e B 6 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 A A A A A A A A B V A A A H A A Q A A A A D g 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 M A P i 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 A A = =
Topological Polar Surface Area	12.0
Monoisotopic Mass	405.246
Exact Mass	405.246
XLogP3	None
XLogP3-AA	9.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	31
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+	0.9594
Human Intestinal Absorption	HIA+	0.9882
Caco-2 Permeability	Caco2+	0.8244
P-glycoprotein Substrate	Non-substrate	0.7427
P-glycoprotein Inhibitor	Non-inhibitor	0.8104
P-glycoprotein Inhibitor	Non-inhibitor	0.8561
Renal Organic Cation Transporter	Non-inhibitor	0.8511
Distribution
Subcellular localization	Lysosome	0.6213
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7446
CYP450 2D6 Substrate	Non-substrate	0.8017
CYP450 3A4 Substrate	Non-substrate	0.5063
CYP450 1A2 Inhibitor	Non-inhibitor	0.6505
CYP450 2C9 Inhibitor	Inhibitor	0.5342
CYP450 2D6 Inhibitor	Inhibitor	0.5000
CYP450 2C19 Inhibitor	Inhibitor	0.7093
CYP450 3A4 Inhibitor	Non-inhibitor	0.6569
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8249
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9788
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7970
AMES Toxicity	Non AMES toxic	0.9861
Carcinogens	Carcinogens	0.5145
Fish Toxicity	High FHMT	0.9388
Tetrahymena Pyriformis Toxicity	High TPT	0.9944
Honey Bee Toxicity	Low HBT	0.5680
Biodegradation	Not ready biodegradable	0.9908
Acute Oral Toxicity	III	0.8806
Carcinogenicity (Three-class)	Non-required	0.4159

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5122	LogS
Caco-2 Permeability	1.9243	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7737	LD50, mol/kg
Fish Toxicity	0.2134	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5959	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Phenylpropanes Aniline and substituted anilines Secondary amines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Phenylpropane - Aniline or substituted anilines - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.