2-Butylpyridine

Chemical name	2-Butylpyridine
CAS number	5058-19-5
Flavouring type	substances
FL No.	14.092
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	78750
IUPAC Name	2-butylpyridine
InChI	InChI=1S/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3
InChI Key	ADSOSINJPNKUJK-UHFFFAOYSA-N
Canonical SMILES	CCCCC1=CC=CC=N1
Molecular Formula	C9H13N
Wikipedia	2-butylpyridine

From Pubchem

Property Name	Property Value
Molecular Weight	135.21
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	80.8
CACTVS Substructure Key Fingerprint	A A A D c c B y 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 s A A A A A A A A A A A B g A A A H A A A A A A A C A j B F g Q + g J I I E A C g A T R n R A C C g C A x A i A I 2 C A 4 Z J g I I O L A k Z G E I A h g g A D I y A c Q g 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 = =
Topological Polar Surface Area	12.9
Monoisotopic Mass	135.105
Exact Mass	135.105
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9836
Human Intestinal Absorption	HIA+	0.9968
Caco-2 Permeability	Caco2+	0.8383
P-glycoprotein Substrate	Non-substrate	0.6196
P-glycoprotein Inhibitor	Non-inhibitor	0.9587
P-glycoprotein Inhibitor	Non-inhibitor	0.9941
Renal Organic Cation Transporter	Non-inhibitor	0.6754
Distribution
Subcellular localization	Lysosome	0.3965
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7933
CYP450 2D6 Substrate	Non-substrate	0.5830
CYP450 3A4 Substrate	Non-substrate	0.7416
CYP450 1A2 Inhibitor	Inhibitor	0.8084
CYP450 2C9 Inhibitor	Non-inhibitor	0.8346
CYP450 2D6 Inhibitor	Non-inhibitor	0.7792
CYP450 2C19 Inhibitor	Non-inhibitor	0.7254
CYP450 3A4 Inhibitor	Non-inhibitor	0.9701
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8070
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8965
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9253
AMES Toxicity	Non AMES toxic	0.8996
Carcinogens	Non-carcinogens	0.9098
Fish Toxicity	High FHMT	0.5000
Tetrahymena Pyriformis Toxicity	High TPT	0.9064
Honey Bee Toxicity	Low HBT	0.6074
Biodegradation	Ready biodegradable	0.5000
Acute Oral Toxicity	III	0.4539
Carcinogenicity (Three-class)	Non-required	0.6675

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8005	LogS
Caco-2 Permeability	1.7971	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2832	LD50, mol/kg
Fish Toxicity	1.9214	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6385	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Pyridines and derivatives
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.