Di-µ-chlorobis((1,2,5,6-eta-1,5-cyclooctadienedirhodium

Mainterm	Di-µ-chlorobis((1,2,5,6-eta-1,5-cyclooctadienedirhodium
CAS Reg.No.(or other ID)	12092-47-6
Regnum

From www.fda.gov

2D Structure
CID	6436379
IUPAC Name	(1Z,5Z)-cycloocta-1,5-diene;rhodium;dichloride
InChI	InChI=1S/2C8H12.2ClH.2Rh/c21-2-4-6-8-7-5-3-1;;;;/h21-2,7-8H,3-6H2;21H;;/p-2/b22-1-,8-7-;;;;
InChI Key	PDJQCHVMABBNQW-MIXQCLKLSA-L
Canonical SMILES	C1CC=CCCC=C1.C1CC=CCCC=C1.[Cl-].[Cl-].[Rh].[Rh]
Molecular Formula	C16H24Cl2Rh2-2
Wikipedia	cyclooctadiene rhodium chloride dimer

From Pubchem

Property Name	Property Value
Molecular Weight	493.079
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	72.6
CACTVS Substructure Key Fingerprint	A A A D c e B 4 A A A G A A A A A B 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 Q I A A A A A A A G A A A A A A A C A C A A A A A A A A A A A C A A C B C A A A A A A A g A A A I C A A A A A g A A A A A A Q A A A A A A g A A I A A 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 A A A = =
Topological Polar Surface Area	0.0
Monoisotopic Mass	491.937
Exact Mass	491.937
Compound Is Canonicalized	True
Formal Charge	-2
Heavy Atom Count	20
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	6

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9682
Human Intestinal Absorption	HIA+	0.9877
Caco-2 Permeability	Caco2+	0.6552
P-glycoprotein Substrate	Non-substrate	0.8269
P-glycoprotein Inhibitor	Non-inhibitor	0.9693
P-glycoprotein Inhibitor	Non-inhibitor	0.8023
Renal Organic Cation Transporter	Non-inhibitor	0.8585
Distribution
Subcellular localization	Lysosome	0.4291
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8204
CYP450 2D6 Substrate	Non-substrate	0.7931
CYP450 3A4 Substrate	Non-substrate	0.7053
CYP450 1A2 Inhibitor	Non-inhibitor	0.6415
CYP450 2C9 Inhibitor	Non-inhibitor	0.8331
CYP450 2D6 Inhibitor	Non-inhibitor	0.9253
CYP450 2C19 Inhibitor	Non-inhibitor	0.8019
CYP450 3A4 Inhibitor	Non-inhibitor	0.9300
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7488
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7405
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9365
AMES Toxicity	Non AMES toxic	0.5697
Carcinogens	Non-carcinogens	0.5694
Fish Toxicity	High FHMT	0.9512
Tetrahymena Pyriformis Toxicity	High TPT	0.9811
Honey Bee Toxicity	High HBT	0.8053
Biodegradation	Not ready biodegradable	0.9076
Acute Oral Toxicity	III	0.6847
Carcinogenicity (Three-class)	Non-required	0.4489

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4812	LogS
Caco-2 Permeability	1.5144	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0640	LD50, mol/kg
Fish Toxicity	0.2932	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6028	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Hydrocarbons
Class	Unsaturated hydrocarbons
Subclass	Olefins
Intermediate Tree Nodes	Cyclic olefins
Direct Parent	Cycloalkenes
Alternative Parents	Organic transition metal salts Organic chloride salts Organic anions Hydrocarbon derivatives Unsaturated aliphatic hydrocarbons
Molecular Framework	Not available
Substituents	Organic transition metal salt - Cycloalkene - Unsaturated aliphatic hydrocarbon - Hydrocarbon derivative - Organic chloride salt - Organic anion - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond.