Ethyl nicotinate

Chemical name	Ethyl nicotinate
CAS number	614-18-6
Flavouring type	substances
FL No.	14.110
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	69188
IUPAC Name	ethyl pyridine-3-carboxylate
InChI	InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
InChI Key	XBLVHTDFJBKJLG-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)C1=CN=CC=C1
Molecular Formula	C8H9NO2
Wikipedia	ethyl nicotinate

From Pubchem

Property Name	Property Value
Molecular Weight	151.165
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	136.0
CACTVS Substructure Key Fingerprint	A A A D c c B y 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 s A A A A A A A A A A A B g A A A H g A A A A A A D A D h m g Y + i J I I F A C o A j D 3 T A C C g C A 1 A i A I 2 C E 4 b N g I J v r A t Z m G M Y h m w A H I 6 c a Y E Q I 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	39.2
Monoisotopic Mass	151.063
Exact Mass	151.063
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9764
Human Intestinal Absorption	HIA+	0.9953
Caco-2 Permeability	Caco2+	0.8158
P-glycoprotein Substrate	Non-substrate	0.7839
P-glycoprotein Inhibitor	Non-inhibitor	0.9623
P-glycoprotein Inhibitor	Non-inhibitor	0.9898
Renal Organic Cation Transporter	Non-inhibitor	0.8325
Distribution
Subcellular localization	Mitochondria	0.8749
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8358
CYP450 2D6 Substrate	Non-substrate	0.8880
CYP450 3A4 Substrate	Non-substrate	0.7648
CYP450 1A2 Inhibitor	Inhibitor	0.7584
CYP450 2C9 Inhibitor	Inhibitor	0.5904
CYP450 2D6 Inhibitor	Non-inhibitor	0.9104
CYP450 2C19 Inhibitor	Non-inhibitor	0.7464
CYP450 3A4 Inhibitor	Non-inhibitor	0.9015
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6496
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9386
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9629
AMES Toxicity	Non AMES toxic	0.9854
Carcinogens	Non-carcinogens	0.7847
Fish Toxicity	Low FHMT	0.5094
Tetrahymena Pyriformis Toxicity	High TPT	0.8718
Honey Bee Toxicity	High HBT	0.5496
Biodegradation	Ready biodegradable	0.9505
Acute Oral Toxicity	III	0.8107
Carcinogenicity (Three-class)	Non-required	0.5670

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3430	LogS
Caco-2 Permeability	1.6663	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5617	LD50, mol/kg
Fish Toxicity	1.8208	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0148	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Pyridinecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyridinecarboxylic acids
Alternative Parents	Organopnictogen compounds Carboxylic acid esters Organonitrogen compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridine carboxylic acid - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.