1,4-CYCLOHEXANEDICARBOXYLIC ACID

Mainterm	1,4-CYCLOHEXANEDICARBOXYLIC ACID
CAS Reg.No.(or other ID)	1076-97-7
Regnum	175.300 177.1390

From www.fda.gov

2D Structure
CID	14106
IUPAC Name	cyclohexane-1,4-dicarboxylic acid
InChI	InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChI Key	PXGZQGDTEZPERC-UHFFFAOYSA-N
Canonical SMILES	C1CC(CCC1C(=O)O)C(=O)O
Molecular Formula	C8H12O4

From Pubchem

Property Name	Property Value
Molecular Weight	172.18
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	169.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 w A A A A A A A A A A A A A A A A G g A A C A A A D Q C A g A A A C A A A A g A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A Q A A E A A A A A A G I y D C O A 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 = =
Topological Polar Surface Area	74.6
Monoisotopic Mass	172.074
Exact Mass	172.074
XLogP3	None
XLogP3-AA	0.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.7686
Human Intestinal Absorption	HIA+	0.7864
Caco-2 Permeability	Caco2-	0.5900
P-glycoprotein Substrate	Non-substrate	0.7172
P-glycoprotein Inhibitor	Non-inhibitor	0.9937
P-glycoprotein Inhibitor	Non-inhibitor	0.9629
Renal Organic Cation Transporter	Non-inhibitor	0.8922
Distribution
Subcellular localization	Mitochondria	0.9201
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8441
CYP450 2D6 Substrate	Non-substrate	0.9207
CYP450 3A4 Substrate	Non-substrate	0.7739
CYP450 1A2 Inhibitor	Non-inhibitor	0.9533
CYP450 2C9 Inhibitor	Non-inhibitor	0.9571
CYP450 2D6 Inhibitor	Non-inhibitor	0.9697
CYP450 2C19 Inhibitor	Non-inhibitor	0.9572
CYP450 3A4 Inhibitor	Non-inhibitor	0.9692
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9943
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9498
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9703
AMES Toxicity	Non AMES toxic	0.9513
Carcinogens	Non-carcinogens	0.8887
Fish Toxicity	High FHMT	0.8889
Tetrahymena Pyriformis Toxicity	High TPT	0.5913
Honey Bee Toxicity	High HBT	0.6189
Biodegradation	Ready biodegradable	0.7702
Acute Oral Toxicity	III	0.6760
Carcinogenicity (Three-class)	Non-required	0.7005

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6460	LogS
Caco-2 Permeability	0.7885	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5922	LD50, mol/kg
Fish Toxicity	2.1795	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6665	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	Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic 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.