DI(N-OCTYL) TIN MALEATE

From www.fda.gov

2D Structure
CID	16682772
IUPAC Name	2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione
InChI	InChI=1S/2C8H17.C4H4O4.Sn/c21-3-5-7-8-6-4-2;5-3(6)1-2-4(7)8;/h21,3-8H2,2H3;1-2H,(H,5,6)(H,7,8);/q;;;+2/p-2
InChI Key	PZGVVCOOWYSSGB-UHFFFAOYSA-L
Canonical SMILES	CCCCCCCC[Sn]1(OC(=O)C=CC(=O)O1)CCCCCCCC
Molecular Formula	C20H36O4Sn
Wikipedia	dioctyltin maleate

From Pubchem

Property Name	Property Value
Molecular Weight	459.214
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	14
Complexity	382.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O A A A A A A A A A C A A A A A A A A A A A A A A A A A A A A A B A A A A A A A A A A A G g A A A A A A C A C A g A A C C A A A A A C I A C D S C A A A A A A A A A A I C A A A A E A A B A I A A A A A E A A A A A A A A Y E A g I 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 A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	460.164
Exact Mass	460.164
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
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+	0.9602
Human Intestinal Absorption	HIA+	0.9478
Caco-2 Permeability	Caco2+	0.5172
P-glycoprotein Substrate	Substrate	0.6048
P-glycoprotein Inhibitor	Non-inhibitor	0.7180
P-glycoprotein Inhibitor	Non-inhibitor	0.9950
Renal Organic Cation Transporter	Non-inhibitor	0.8953
Distribution
Subcellular localization	Mitochondria	0.5009
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8288
CYP450 2D6 Substrate	Non-substrate	0.8153
CYP450 3A4 Substrate	Non-substrate	0.5219
CYP450 1A2 Inhibitor	Non-inhibitor	0.7561
CYP450 2C9 Inhibitor	Non-inhibitor	0.8522
CYP450 2D6 Inhibitor	Non-inhibitor	0.8962
CYP450 2C19 Inhibitor	Non-inhibitor	0.7913
CYP450 3A4 Inhibitor	Non-inhibitor	0.7972
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9901
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9084
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8951
AMES Toxicity	Non AMES toxic	0.7469
Carcinogens	Non-carcinogens	0.7793
Fish Toxicity	High FHMT	0.9352
Tetrahymena Pyriformis Toxicity	High TPT	0.9891
Honey Bee Toxicity	High HBT	0.6450
Biodegradation	Not ready biodegradable	0.9624
Acute Oral Toxicity	III	0.6184
Carcinogenicity (Three-class)	Non-required	0.6148

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7299	LogS
Caco-2 Permeability	0.5570	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3716	LD50, mol/kg
Fish Toxicity	1.1749	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5307	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Saturated hydrocarbons Carbonyl compounds Hydrocarbon derivatives Unsaturated fatty acids Organic oxides Carboxylic acids Organic salts Carboxylic acid salts
Molecular Framework	Not available
Substituents	Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid salt - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Saturated hydrocarbon - Hydrocarbon - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.