2-Ethyl-1,3-dimethylcyclopent-2-enecarboxylic acid

Details

• Internal ID: 7a0350cf-4614-4a2a-b5f0-e6175fbb38fb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 2-ethyl-1,3-dimethylcyclopent-2-ene-1-carboxylic acid
• SMILES (Canonical): CCC1=C(CCC1(C)C(=O)O)C
• SMILES (Isomeric): CCC1=C(CCC1(C)C(=O)O)C
• InChI: InChI=1S/C10H16O2/c1-4-8-7(2)5-6-10(8,3)9(11)12/h4-6H2,1-3H3,(H,11,12)
• InChI Key: CDURUZDMQAUUOA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CDURUZDMQAUUOA-UHFFFAOYSA-N
• 2-ethyl-1,3-dimethyl-cyclopent-2-ene-carboxylic acid
• 2-Ethyl-1,3-dimethyl-2-cyclopentene-1-carboxylic acid #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.9102	91.02%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4933	49.33%
OATP2B1 inhibitior	-	0.8236	82.36%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.8186	81.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9236	92.36%
P-glycoprotein inhibitior	-	0.9706	97.06%
P-glycoprotein substrate	-	0.9556	95.56%
CYP3A4 substrate	-	0.6273	62.73%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8944	89.44%
CYP3A4 inhibition	-	0.8391	83.91%
CYP2C9 inhibition	-	0.7151	71.51%
CYP2C19 inhibition	-	0.8083	80.83%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	-	0.6547	65.47%
CYP2C8 inhibition	-	0.9260	92.60%
CYP inhibitory promiscuity	-	0.7024	70.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5797	57.97%
Eye corrosion	-	0.9261	92.61%
Eye irritation	+	0.9109	91.09%
Skin irritation	+	0.4893	48.93%
Skin corrosion	-	0.9815	98.15%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7035	70.35%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5703	57.03%
skin sensitisation	+	0.7550	75.50%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4624	46.24%
Acute Oral Toxicity (c)	III	0.4947	49.47%
Estrogen receptor binding	-	0.9481	94.81%
Androgen receptor binding	-	0.6086	60.86%
Thyroid receptor binding	-	0.8609	86.09%
Glucocorticoid receptor binding	-	0.9373	93.73%
Aromatase binding	-	0.8830	88.30%
PPAR gamma	-	0.7067	70.67%
Honey bee toxicity	-	0.9899	98.99%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.11%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	86.74%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.27%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.40%	86.33%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 579266
• NPASS: NPC185805