(N-OCTYL)TIN S,S'S'' TRIS(ISOOCTYLMERCAPTOACETATE)

Mainterm	(N-OCTYL)TIN S,S'S'' TRIS(ISOOCTYLMERCAPTOACETATE)
CAS Reg.No.(or other ID)	26401-86-5
Regnum	178.2650

From www.fda.gov

2D Structure
CID	94370
IUPAC Name	6-methylheptyl 2-[bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]-octylstannyl]sulfanylacetate
InChI	InChI=1S/3C10H20O2S.C8H17.Sn/c31-9(2)6-4-3-5-7-12-10(11)8-13;1-3-5-7-8-6-4-2;/h39,13H,3-8H2,1-2H3;1,3-8H2,2H3;/q;;;;+3/p-3
InChI Key	GNJDFZSTSXEBCH-UHFFFAOYSA-K
Canonical SMILES	CCCCCCCC[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
Molecular Formula	C38H74O6S3Sn

From Pubchem

Property Name	Property Value
Molecular Weight	841.894
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	37
Complexity	708.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 O A B g 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 A A A A A A A A A A A A G g Q A A A A A D Q C k w A K C C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A A A A I A A A A C A A A E A A A A A A G A w O A 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 A A A A = =
Topological Polar Surface Area	155.0
Monoisotopic Mass	842.367
Exact Mass	842.367
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	48
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+	0.9372
Human Intestinal Absorption	HIA+	0.9814
Caco-2 Permeability	Caco2-	0.5154
P-glycoprotein Substrate	Non-substrate	0.6109
P-glycoprotein Inhibitor	Non-inhibitor	0.7504
P-glycoprotein Inhibitor	Non-inhibitor	0.9278
Renal Organic Cation Transporter	Non-inhibitor	0.9230
Distribution
Subcellular localization	Mitochondria	0.7340
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8345
CYP450 2D6 Substrate	Non-substrate	0.8716
CYP450 3A4 Substrate	Non-substrate	0.5583
CYP450 1A2 Inhibitor	Non-inhibitor	0.8303
CYP450 2C9 Inhibitor	Non-inhibitor	0.7942
CYP450 2D6 Inhibitor	Non-inhibitor	0.9033
CYP450 2C19 Inhibitor	Non-inhibitor	0.7613
CYP450 3A4 Inhibitor	Non-inhibitor	0.8215
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8581
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9371
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8233
AMES Toxicity	Non AMES toxic	0.8973
Carcinogens	Carcinogens	0.5634
Fish Toxicity	High FHMT	0.9978
Tetrahymena Pyriformis Toxicity	High TPT	0.9963
Honey Bee Toxicity	High HBT	0.8320
Biodegradation	Not ready biodegradable	0.7443
Acute Oral Toxicity	III	0.6948
Carcinogenicity (Three-class)	Non-required	0.6805

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5960	LogS
Caco-2 Permeability	0.6284	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6058	LD50, mol/kg
Fish Toxicity	0.7236	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9458	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tricarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Carboxylic acid esters Sulfenyl compounds Organic tin salts Hydrocarbon derivatives Organic oxides Monoalkyltins Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tricarboxylic acid or derivatives - Carboxylic acid ester - Sulfenyl compound - Organic metal salt - Carbonyl group - Organic tin salt - Monoalkyltin - Organic salt - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organometallic compound - Organic post-transition metal moeity - Organic oxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.