2,5-Dimethylthiophene

Chemical name	2,5-Dimethylthiophene
CAS number	638-02-8
Flavouring type	substances
FL No.	15.064
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	12514
IUPAC Name	2,5-dimethylthiophene
InChI	InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
InChI Key	GWQOOADXMVQEFT-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(S1)C
Molecular Formula	C6H8S
Wikipedia	2,5-dimethylthiophene

From Pubchem

Property Name	Property Value
Molecular Weight	112.19
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	53.2
CACTVS Substructure Key Fingerprint	A A A D c c B g A A B 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 A A A A A A B g A A A G A Q A A A A A C A C A U A A y A Y A A A A i E A C B C A A A D A I A g C B B I i B g A A I g I I C K g E R C A A A A g g A A o i A c 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 A A A = =
Topological Polar Surface Area	28.2
Monoisotopic Mass	112.035
Exact Mass	112.035
XLogP3	None
XLogP3-AA	2.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
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+	0.9823
Human Intestinal Absorption	HIA+	0.9933
Caco-2 Permeability	Caco2+	0.6516
P-glycoprotein Substrate	Non-substrate	0.7557
P-glycoprotein Inhibitor	Non-inhibitor	0.9507
P-glycoprotein Inhibitor	Non-inhibitor	0.9653
Renal Organic Cation Transporter	Non-inhibitor	0.8846
Distribution
Subcellular localization	Lysosome	0.5444
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7200
CYP450 2D6 Substrate	Non-substrate	0.8755
CYP450 3A4 Substrate	Non-substrate	0.7691
CYP450 1A2 Inhibitor	Non-inhibitor	0.6856
CYP450 2C9 Inhibitor	Non-inhibitor	0.6762
CYP450 2D6 Inhibitor	Non-inhibitor	0.7286
CYP450 2C19 Inhibitor	Non-inhibitor	0.5000
CYP450 3A4 Inhibitor	Non-inhibitor	0.9494
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6194
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9826
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9477
AMES Toxicity	Non AMES toxic	0.9031
Carcinogens	Non-carcinogens	0.6495
Fish Toxicity	High FHMT	0.7801
Tetrahymena Pyriformis Toxicity	High TPT	0.9728
Honey Bee Toxicity	High HBT	0.8095
Biodegradation	Not ready biodegradable	0.6822
Acute Oral Toxicity	III	0.7978
Carcinogenicity (Three-class)	Warning	0.4467

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1568	LogS
Caco-2 Permeability	1.6055	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5116	LD50, mol/kg
Fish Toxicity	1.3386	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3363	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Thiophenes
Subclass	2,5-disubstituted thiophenes
Intermediate Tree Nodes	Not available
Direct Parent	2,5-disubstituted thiophenes
Alternative Parents	Hydrocarbon derivatives Heteroaromatic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2,5-disubstituted thiophene - Heteroaromatic compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.