POLY(BUTYLENE ADIPATE)

From www.fda.gov

2D Structure
CID	32794
IUPAC Name	butane-1,4-diol;hexanedioic acid
InChI	InChI=1S/C6H10O4.C4H10O2/c7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2
InChI Key	RNSLCHIAOHUARI-UHFFFAOYSA-N
Canonical SMILES	C(CCC(=O)O)CC(=O)O.C(CCO)CO
Molecular Formula	C10H20O6

From Pubchem

Property Name	Property Value
Molecular Weight	236.264
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Complexity	131.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 A A A A A A A A A A A A A A A A A G g A A C A A A C A C g g A I 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 E B I A A A A A Q A A E A A A A A A H I S 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	115.0
Monoisotopic Mass	236.126
Exact Mass	236.126
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7282
Human Intestinal Absorption	HIA+	0.5685
Caco-2 Permeability	Caco2-	0.6664
P-glycoprotein Substrate	Non-substrate	0.6539
P-glycoprotein Inhibitor	Non-inhibitor	0.9756
P-glycoprotein Inhibitor	Non-inhibitor	0.9588
Renal Organic Cation Transporter	Non-inhibitor	0.9112
Distribution
Subcellular localization	Mitochondria	0.8427
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8437
CYP450 2D6 Substrate	Non-substrate	0.8941
CYP450 3A4 Substrate	Non-substrate	0.7725
CYP450 1A2 Inhibitor	Non-inhibitor	0.9190
CYP450 2C9 Inhibitor	Non-inhibitor	0.9435
CYP450 2D6 Inhibitor	Non-inhibitor	0.9666
CYP450 2C19 Inhibitor	Non-inhibitor	0.9549
CYP450 3A4 Inhibitor	Non-inhibitor	0.9408
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9849
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9431
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9354
AMES Toxicity	Non AMES toxic	0.9274
Carcinogens	Non-carcinogens	0.8328
Fish Toxicity	High FHMT	0.5000
Tetrahymena Pyriformis Toxicity	Low TPT	0.9624
Honey Bee Toxicity	High HBT	0.5899
Biodegradation	Ready biodegradable	0.9367
Acute Oral Toxicity	III	0.6609
Carcinogenicity (Three-class)	Non-required	0.7265

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.6219	LogS
Caco-2 Permeability	0.4727	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7521	LD50, mol/kg
Fish Toxicity	2.9648	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6411	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Medium-chain fatty acids
Alternative Parents	Carbonyl compounds Primary alcohols Hydrocarbon derivatives Organic oxides Dicarboxylic acids and derivatives Carboxylic acids
Molecular Framework	Not available
Substituents	Medium-chain fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.