5-Ethylthiophene-2-carbaldehyde

Chemical name	5-Ethylthiophene-2-carbaldehyde
CAS number	36880-33-8
Flavouring type	substances
FL No.	15.074
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	169830
IUPAC Name	5-ethylthiophene-2-carbaldehyde
InChI	InChI=1S/C7H8OS/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3
InChI Key	CLQXZICUPGZTPE-UHFFFAOYSA-N
Canonical SMILES	CCC1=CC=C(S1)C=O
Molecular Formula	C7H8OS
Wikipedia	5-ethyl-2-thiophenecarboxaldehyde

From Pubchem

Property Name	Property Value
Molecular Weight	140.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	103.0
CACTVS Substructure Key Fingerprint	A A A D c c B g I 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 g Q A A A A A C A C g 0 A I y A Y A A A A i M A C h S g A A D A I A k C B B I i B k A A M g I I D K g F R C A A Q A g g A A o i Y c I 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 = =
Topological Polar Surface Area	45.3
Monoisotopic Mass	140.03
Exact Mass	140.03
XLogP3	None
XLogP3-AA	2.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9851
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6802
P-glycoprotein Substrate	Non-substrate	0.6901
P-glycoprotein Inhibitor	Non-inhibitor	0.9185
P-glycoprotein Inhibitor	Non-inhibitor	0.9080
Renal Organic Cation Transporter	Non-inhibitor	0.8965
Distribution
Subcellular localization	Mitochondria	0.4853
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6875
CYP450 2D6 Substrate	Non-substrate	0.9132
CYP450 3A4 Substrate	Non-substrate	0.8149
CYP450 1A2 Inhibitor	Non-inhibitor	0.5311
CYP450 2C9 Inhibitor	Non-inhibitor	0.6239
CYP450 2D6 Inhibitor	Non-inhibitor	0.8491
CYP450 2C19 Inhibitor	Non-inhibitor	0.5066
CYP450 3A4 Inhibitor	Non-inhibitor	0.9546
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6327
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9695
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9560
AMES Toxicity	Non AMES toxic	0.9191
Carcinogens	Non-carcinogens	0.6150
Fish Toxicity	High FHMT	0.8644
Tetrahymena Pyriformis Toxicity	High TPT	0.9988
Honey Bee Toxicity	High HBT	0.7762
Biodegradation	Not ready biodegradable	0.5628
Acute Oral Toxicity	III	0.9283
Carcinogenicity (Three-class)	Non-required	0.4098

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9199	LogS
Caco-2 Permeability	1.5652	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9526	LD50, mol/kg
Fish Toxicity	1.1855	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5008	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	Organic oxides Aryl-aldehydes Hydrocarbon derivatives Heteroaromatic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2,5-disubstituted thiophene - Aryl-aldehyde - Heteroaromatic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - 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.