Isopropyl nicotinate

Chemical name	Isopropyl nicotinate
CAS number	553-60-6
Flavouring type	substances
FL No.	14.120
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	68379
IUPAC Name	propan-2-yl pyridine-3-carboxylate
InChI	InChI=1S/C9H11NO2/c1-7(2)12-9(11)8-4-3-5-10-6-8/h3-7H,1-2H3
InChI Key	VSRSQDMWBSKNSF-UHFFFAOYSA-N
Canonical SMILES	CC(C)OC(=O)C1=CN=CC=C1
Molecular Formula	C9H11NO2
Wikipedia	isopropyl nicotinate

From Pubchem

Property Name	Property Value
Molecular Weight	165.192
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	157.0
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 B T 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	165.079
Exact Mass	165.079
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+	0.9761
Human Intestinal Absorption	HIA+	0.9945
Caco-2 Permeability	Caco2+	0.8203
P-glycoprotein Substrate	Non-substrate	0.7901
P-glycoprotein Inhibitor	Non-inhibitor	0.9125
P-glycoprotein Inhibitor	Non-inhibitor	0.9852
Renal Organic Cation Transporter	Non-inhibitor	0.8648
Distribution
Subcellular localization	Mitochondria	0.9127
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8453
CYP450 2D6 Substrate	Non-substrate	0.8893
CYP450 3A4 Substrate	Non-substrate	0.6605
CYP450 1A2 Inhibitor	Non-inhibitor	0.5414
CYP450 2C9 Inhibitor	Non-inhibitor	0.8173
CYP450 2D6 Inhibitor	Non-inhibitor	0.9421
CYP450 2C19 Inhibitor	Non-inhibitor	0.8413
CYP450 3A4 Inhibitor	Non-inhibitor	0.8947
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8259
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9577
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9396
AMES Toxicity	Non AMES toxic	0.9727
Carcinogens	Non-carcinogens	0.8118
Fish Toxicity	High FHMT	0.5194
Tetrahymena Pyriformis Toxicity	Low TPT	0.7960
Honey Bee Toxicity	High HBT	0.6486
Biodegradation	Ready biodegradable	0.9359
Acute Oral Toxicity	III	0.4837
Carcinogenicity (Three-class)	Non-required	0.6363

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5075	LogS
Caco-2 Permeability	1.6907	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6567	LD50, mol/kg
Fish Toxicity	1.5899	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4072	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.