5,7-BIS)1,1-DIMETHYLETHYL)-3-HYDROXY-2(3H)-BENZOFURANONE, REACTIONPRODUCTS WITH O-XYLENE

Mainterm	5,7-BIS)1,1-DIMETHYLETHYL)-3-HYDROXY-2(3H)-BENZOFURANONE, REACTIONPRODUCTS WITH O-XYLENE
CAS Reg.No.(or other ID)	181314-48-7
Regnum	178.2010

From www.fda.gov

2D Structure
CID	56846395
IUPAC Name	3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one
InChI	InChI=1S/C24H30O2/c1-5-7-9-20-19(18-12-11-16(3)15-17(18)4)13-14-22-23(20)21(10-8-6-2)24(25)26-22/h11-15,21H,5-10H2,1-4H3
InChI Key	BNAOQKULFPHAHL-UHFFFAOYSA-N
Canonical SMILES	CCCCC1C2=C(C=CC(=C2CCCC)C3=C(C=C(C=C3)C)C)OC1=O
Molecular Formula	C24H30O2

From Pubchem

Property Name	Property Value
Molecular Weight	350.502
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	459.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 M A A A A A A A A A A A A A A A A A A A A S A A A A A w Y A A A A A A A A E g B Q A A A G g A A A A A A D Q S A m A A y D o A A B A C I A i D S C A A C C A A g I A A I i A E G C I g M J j K E N R q C O i C k w B E I q A e K y P C O 4 A A D A A A Y A A D A A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	350.225
Exact Mass	350.225
XLogP3	None
XLogP3-AA	7.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9529
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.7692
P-glycoprotein Substrate	Non-substrate	0.5560
P-glycoprotein Inhibitor	Non-inhibitor	0.5352
P-glycoprotein Inhibitor	Inhibitor	0.9333
Renal Organic Cation Transporter	Non-inhibitor	0.8181
Distribution
Subcellular localization	Mitochondria	0.4807
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7168
CYP450 2D6 Substrate	Non-substrate	0.7811
CYP450 3A4 Substrate	Substrate	0.5453
CYP450 1A2 Inhibitor	Inhibitor	0.8492
CYP450 2C9 Inhibitor	Inhibitor	0.6147
CYP450 2D6 Inhibitor	Non-inhibitor	0.9357
CYP450 2C19 Inhibitor	Inhibitor	0.7147
CYP450 3A4 Inhibitor	Non-inhibitor	0.8178
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7143
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8368
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7963
AMES Toxicity	Non AMES toxic	0.9011
Carcinogens	Non-carcinogens	0.8676
Fish Toxicity	High FHMT	0.9993
Tetrahymena Pyriformis Toxicity	High TPT	0.9989
Honey Bee Toxicity	High HBT	0.7749
Biodegradation	Not ready biodegradable	0.9530
Acute Oral Toxicity	III	0.5855
Carcinogenicity (Three-class)	Non-required	0.5265

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.7504	LogS
Caco-2 Permeability	1.6403	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3309	LD50, mol/kg
Fish Toxicity	-0.5044	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5325	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzofurans
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzofurans
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives m-Xylenes Lactones Organic oxides Oxacyclic compounds Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzofuran - Coumaran - M-xylene - Xylene - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.