1-PHENYL-1,3-EICOSANEDIONE

From www.fda.gov

2D Structure
CID	94050
IUPAC Name	1-phenylicosane-1,3-dione
InChI	InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3
InChI Key	LRQGFQDEQPZDQC-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
Molecular Formula	C26H42O2
Wikipedia	benzoylstearoylmethane

From Pubchem

Property Name	Property Value
Molecular Weight	386.62
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	19
Complexity	382.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A S A m A A y A I A A A A C I A q B S A A A C A A A k A A A I i A E A A M g I I D K I F R C A I Q A g g A A I i Y c I i M C O 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 A A A = =
Topological Polar Surface Area	34.1
Monoisotopic Mass	386.318
Exact Mass	386.318
XLogP3	None
XLogP3-AA	9.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
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+	0.9857
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8183
P-glycoprotein Substrate	Non-substrate	0.5924
P-glycoprotein Inhibitor	Non-inhibitor	0.7334
P-glycoprotein Inhibitor	Non-inhibitor	0.7315
Renal Organic Cation Transporter	Non-inhibitor	0.8119
Distribution
Subcellular localization	Mitochondria	0.4874
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8417
CYP450 2D6 Substrate	Non-substrate	0.8593
CYP450 3A4 Substrate	Non-substrate	0.7057
CYP450 1A2 Inhibitor	Inhibitor	0.6619
CYP450 2C9 Inhibitor	Non-inhibitor	0.8168
CYP450 2D6 Inhibitor	Non-inhibitor	0.9024
CYP450 2C19 Inhibitor	Non-inhibitor	0.7875
CYP450 3A4 Inhibitor	Non-inhibitor	0.8767
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7907
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6403
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7911
AMES Toxicity	Non AMES toxic	0.9324
Carcinogens	Non-carcinogens	0.6714
Fish Toxicity	High FHMT	0.9262
Tetrahymena Pyriformis Toxicity	High TPT	0.9994
Honey Bee Toxicity	High HBT	0.5698
Biodegradation	Ready biodegradable	0.8227
Acute Oral Toxicity	III	0.6142
Carcinogenicity (Three-class)	Non-required	0.6766

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2632	LogS
Caco-2 Permeability	1.5628	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9158	LD50, mol/kg
Fish Toxicity	-0.0594	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.4892	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Aryl alkyl ketones Hydrocarbon derivatives Butyrophenones Organic oxides Beta-diketones Benzoyl derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - 1,3-diketone - Benzenoid - 1,3-dicarbonyl compound - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.