1-[(5S)-2-(furan-3-yl)-5-methylcyclopenten-1-yl]-3-methylbutan-1-one

Details

• Internal ID: c5c224d9-7dfc-4aab-9709-689fceb16500
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 1-[(5S)-2-(furan-3-yl)-5-methylcyclopenten-1-yl]-3-methylbutan-1-one
• SMILES (Canonical): CC1CCC(=C1C(=O)CC(C)C)C2=COC=C2
• SMILES (Isomeric): C[C@H]1CCC(=C1C(=O)CC(C)C)C2=COC=C2
• InChI: InChI=1S/C15H20O2/c1-10(2)8-14(16)15-11(3)4-5-13(15)12-6-7-17-9-12/h6-7,9-11H,4-5,8H2,1-3H3/t11-/m0/s1
• InChI Key: IMIDUSPPISKIMX-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.8715	87.15%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4892	48.92%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8637	86.37%
OATP1B3 inhibitior	+	0.9050	90.50%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5194	51.94%
P-glycoprotein inhibitior	-	0.9341	93.41%
P-glycoprotein substrate	-	0.7809	78.09%
CYP3A4 substrate	-	0.5268	52.68%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8479	84.79%
CYP3A4 inhibition	-	0.9032	90.32%
CYP2C9 inhibition	-	0.7800	78.00%
CYP2C19 inhibition	-	0.6183	61.83%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	+	0.5372	53.72%
CYP2C8 inhibition	-	0.8211	82.11%
CYP inhibitory promiscuity	+	0.6148	61.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5221	52.21%
Eye corrosion	-	0.9352	93.52%
Eye irritation	-	0.8061	80.61%
Skin irritation	+	0.5461	54.61%
Skin corrosion	-	0.9332	93.32%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7605	76.05%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.7154	71.54%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5841	58.41%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.8339	83.39%
Acute Oral Toxicity (c)	III	0.6911	69.11%
Estrogen receptor binding	-	0.8712	87.12%
Androgen receptor binding	-	0.5629	56.29%
Thyroid receptor binding	+	0.5170	51.70%
Glucocorticoid receptor binding	-	0.6664	66.64%
Aromatase binding	-	0.8928	89.28%
PPAR gamma	-	0.5232	52.32%
Honey bee toxicity	-	0.9482	94.82%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9504	95.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.45%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.18%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.11%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.02%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.92%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.34%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.80%	94.80%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.49%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.34%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.22%	93.56%

Plants that contains it

• Eremophila deserti

Cross-Links

• PubChem: 90471514
• LOTUS: LTS0001923
• wikiData: Q105115687