1H-benz[de]isoquinoline-1,3(2H-dione, 2-[2,6-bis(1-methylethylphenyl]-6-[4-(1,1,3,3-tetramethylbutylphenoxy]

Mainterm	1H-benz[de]isoquinoline-1,3(2H-dione, 2-[2,6-bis(1-methylethylphenyl]-6-[4-(1,1,3,3-tetramethylbutylphenoxy]
CAS Reg.No.(or other ID)	852282-89-4
Regnum

From www.fda.gov

2D Structure
CID	58100386
IUPAC Name	2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione
InChI	InChI=1S/C38H43NO3/c1-23(2)27-12-10-13-28(24(3)4)34(27)39-35(40)30-15-11-14-29-32(21-20-31(33(29)30)36(39)41)42-26-18-16-25(17-19-26)38(8,9)22-37(5,6)7/h10-21,23-24H,22H2,1-9H3
InChI Key	HLYXVMWDKPFROM-UHFFFAOYSA-N
Canonical SMILES	CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=C4C(=C(C=C3)OC5=CC=C(C=C5)C(C)(C)CC(C)(C)C)C=CC=C4C2=O
Molecular Formula	C38H43NO3
Wikipedia	N-(2,6-diisopropylphenyl)-6-(4-(1,1,3,3-tetramethylbutyl)phenoxy)-1H-benzo(D,E)isoquinoline-1,3(2H)-dione

From Pubchem

Property Name	Property Value
Molecular Weight	561.766
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Complexity	938.0
CACTVS Substructure Key Fingerprint	A A A D c f B + 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 8 Y M G C A A A A A A D x V A A A H g A A A A A A D w y B m A A y x s M A B A C I A i V S U A C C C A A l I A A I i A E G T M g M J j L E t Z u G O S j k x D H I 6 Y e Y 3 / L P o A A D A A A a A A B A A A Y A A D Q A A A A A A A A A A A = =
Topological Polar Surface Area	46.6
Monoisotopic Mass	561.324
Exact Mass	561.324
XLogP3	None
XLogP3-AA	10.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	42
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+	0.9829
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6587
P-glycoprotein Substrate	Non-substrate	0.6316
P-glycoprotein Inhibitor	Inhibitor	0.7297
P-glycoprotein Inhibitor	Inhibitor	0.9615
Renal Organic Cation Transporter	Non-inhibitor	0.9027
Distribution
Subcellular localization	Mitochondria	0.6895
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7693
CYP450 2D6 Substrate	Non-substrate	0.7776
CYP450 3A4 Substrate	Substrate	0.7426
CYP450 1A2 Inhibitor	Inhibitor	0.5224
CYP450 2C9 Inhibitor	Inhibitor	0.7505
CYP450 2D6 Inhibitor	Non-inhibitor	0.8765
CYP450 2C19 Inhibitor	Inhibitor	0.7053
CYP450 3A4 Inhibitor	Non-inhibitor	0.8477
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8327
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9920
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7118
AMES Toxicity	Non AMES toxic	0.8397
Carcinogens	Non-carcinogens	0.7695
Fish Toxicity	High FHMT	0.9482
Tetrahymena Pyriformis Toxicity	High TPT	0.8433
Honey Bee Toxicity	Low HBT	0.6854
Biodegradation	Not ready biodegradable	0.9944
Acute Oral Toxicity	III	0.6221
Carcinogenicity (Three-class)	Non-required	0.4789

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3996	LogS
Caco-2 Permeability	1.6240	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6721	LD50, mol/kg
Fish Toxicity	0.2998	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8513	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isoquinolines and derivatives
Subclass	Isoquinolones and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Isoquinolones and derivatives
Alternative Parents	Phenylpropanes Phenol ethers Organic oxides Hydrocarbon derivatives Cumenes N-substituted carboxylic acid imides Amino acids and derivatives Phenoxy compounds Tertiary amines Diarylethers Naphthalenes Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Diaryl ether - Isoquinolone - Naphthalene - Cumene - Phenylpropane - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Amino acid or derivatives - Tertiary amine - Carboxylic acid derivative - Azacycle - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.