6,7-Dihydro-5,7-dimethyl-5H-cyclopentapyrazine

Chemical name	6,7-Dihydro-5,7-dimethyl-5H-cyclopentapyrazine
CAS number	41330-21-6
Flavouring type	substances
FL No.	14.099
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	23572848
IUPAC Name	5,7-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyrazine
InChI	InChI=1S/C9H12N2/c1-6-5-7(2)9-8(6)10-3-4-11-9/h3-4,6-7H,5H2,1-2H3
InChI Key	WVYDNDBDLYZJKJ-UHFFFAOYSA-N
Canonical SMILES	CC1CC(C2=NC=CN=C12)C
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	0
Complexity	131.0
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 A A A O 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 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	2
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+	0.9906
Human Intestinal Absorption	HIA+	0.9947
Caco-2 Permeability	Caco2-	0.5478
P-glycoprotein Substrate	Non-substrate	0.6391
P-glycoprotein Inhibitor	Non-inhibitor	0.8725
P-glycoprotein Inhibitor	Non-inhibitor	0.9855
Renal Organic Cation Transporter	Non-inhibitor	0.8649
Distribution
Subcellular localization	Mitochondria	0.5470
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8709
CYP450 2D6 Substrate	Non-substrate	0.8322
CYP450 3A4 Substrate	Non-substrate	0.7283
CYP450 1A2 Inhibitor	Inhibitor	0.7526
CYP450 2C9 Inhibitor	Non-inhibitor	0.9426
CYP450 2D6 Inhibitor	Non-inhibitor	0.7801
CYP450 2C19 Inhibitor	Non-inhibitor	0.6885
CYP450 3A4 Inhibitor	Non-inhibitor	0.6483
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8544
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9843
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9103
AMES Toxicity	Non AMES toxic	0.7539
Carcinogens	Non-carcinogens	0.9461
Fish Toxicity	Low FHMT	0.5582
Tetrahymena Pyriformis Toxicity	High TPT	0.6821
Honey Bee Toxicity	Low HBT	0.5498
Biodegradation	Not ready biodegradable	0.9378
Acute Oral Toxicity	III	0.8154
Carcinogenicity (Three-class)	Non-required	0.6759

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0482	LogS
Caco-2 Permeability	1.4722	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1116	LD50, mol/kg
Fish Toxicity	1.7664	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4954	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.