5-Ethyl-6,7-dihydro-5H-cyclopentapyrazine

Chemical name	5-Ethyl-6,7-dihydro-5H-cyclopentapyrazine
CAS number	52517-53-0
Flavouring type	substances
FL No.	14.113
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	76852387
IUPAC Name	5-ethyl-6,7-dihydro-5H-cyclopenta[b]pyrazine
InChI	InChI=1S/C9H12N2/c1-2-7-3-4-8-9(7)11-6-5-10-8/h5-7H,2-4H2,1H3
InChI Key	YYNBADKNRLCDCG-UHFFFAOYSA-N
Canonical SMILES	CCC1CCC2=NC=CN=C12
Molecular Formula	C9H12N2

From Pubchem

Property Name	Property Value
Molecular Weight	148.209
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	136.0
CACTVS Substructure Key Fingerprint	A A A D c c B z A A A A A A A A A A A A A A A A A A A A A Y A A A A A s A A A A A A A A A F g B g A A A H A A A A A A A D Q j B F g Q u g B I I E A C g A R R n R A A A g C Q x E i A I W A A 4 c A g A Y E J A k A C U A A A g g A D I S A M Q g A A O A A A A A A A A A A A A A A A A A A A A A C A A A Q A Q A A = =
Topological Polar Surface Area	25.8
Monoisotopic Mass	148.1
Exact Mass	148.1
XLogP3	None
XLogP3-AA	1.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9813
Human Intestinal Absorption	HIA+	0.9941
Caco-2 Permeability	Caco2-	0.5056
P-glycoprotein Substrate	Substrate	0.5981
P-glycoprotein Inhibitor	Non-inhibitor	0.7080
P-glycoprotein Inhibitor	Non-inhibitor	0.9637
Renal Organic Cation Transporter	Non-inhibitor	0.6337
Distribution
Subcellular localization	Lysosome	0.3840
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8563
CYP450 2D6 Substrate	Non-substrate	0.7451
CYP450 3A4 Substrate	Non-substrate	0.7301
CYP450 1A2 Inhibitor	Inhibitor	0.7953
CYP450 2C9 Inhibitor	Non-inhibitor	0.8319
CYP450 2D6 Inhibitor	Non-inhibitor	0.7956
CYP450 2C19 Inhibitor	Non-inhibitor	0.7275
CYP450 3A4 Inhibitor	Non-inhibitor	0.8816
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5720
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8855
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7908
AMES Toxicity	Non AMES toxic	0.8576
Carcinogens	Non-carcinogens	0.9525
Fish Toxicity	High FHMT	0.7925
Tetrahymena Pyriformis Toxicity	High TPT	0.9891
Honey Bee Toxicity	Low HBT	0.6552
Biodegradation	Not ready biodegradable	0.9820
Acute Oral Toxicity	III	0.6568
Carcinogenicity (Three-class)	Non-required	0.7442

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7197	LogS
Caco-2 Permeability	0.9759	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1385	LD50, mol/kg
Fish Toxicity	1.4173	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1414	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrazines
Intermediate Tree Nodes	Not available
Direct Parent	Pyrazines
Alternative Parents	Organonitrogen compounds Hydrocarbon derivatives Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Pyrazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.