2-[(5-Oxocyclopenten-1-yl)methyl]butanoic acid

Details

• Internal ID: bcdb53a7-2b1b-4483-a786-d1e14b0ca544
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids
• IUPAC Name: (2S)-2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid
• InChI: InChI=1S/C10H14O3/c1-2-7(10(12)13)6-8-4-3-5-9(8)11/h4,7H,2-3,5-6H2,1H3,(H,12,13)/t7-/m0/s1
• InChI Key: AAFQBGIWLGZYHH-ZETCQYMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEBI:202101
• 2-[(5-oxocyclopenten-1-yl)methyl]butanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.7644	76.44%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8701	87.01%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.8113	81.13%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7570	75.70%
BSEP inhibitior	-	0.8875	88.75%
P-glycoprotein inhibitior	-	0.9856	98.56%
P-glycoprotein substrate	-	0.9466	94.66%
CYP3A4 substrate	-	0.7127	71.27%
CYP2C9 substrate	-	0.7076	70.76%
CYP2D6 substrate	-	0.9102	91.02%
CYP3A4 inhibition	-	0.9381	93.81%
CYP2C9 inhibition	-	0.9089	90.89%
CYP2C19 inhibition	-	0.8579	85.79%
CYP2D6 inhibition	-	0.8842	88.42%
CYP1A2 inhibition	-	0.8855	88.55%
CYP2C8 inhibition	-	0.9720	97.20%
CYP inhibitory promiscuity	-	0.9341	93.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8723	87.23%
Carcinogenicity (trinary)	Non-required	0.6820	68.20%
Eye corrosion	-	0.9485	94.85%
Eye irritation	+	0.8304	83.04%
Skin irritation	-	0.5181	51.81%
Skin corrosion	-	0.9209	92.09%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6595	65.95%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.5534	55.34%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8164	81.64%
Acute Oral Toxicity (c)	III	0.7078	70.78%
Estrogen receptor binding	-	0.9624	96.24%
Androgen receptor binding	-	0.7464	74.64%
Thyroid receptor binding	-	0.9068	90.68%
Glucocorticoid receptor binding	-	0.8769	87.69%
Aromatase binding	-	0.9323	93.23%
PPAR gamma	-	0.9189	91.89%
Honey bee toxicity	-	0.9634	96.34%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9786	97.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	93.95%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.03%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.86%	90.71%
CHEMBL4072	P07858	Cathepsin B	85.78%	93.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.10%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.62%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.76%	97.25%
CHEMBL4208	P20618	Proteasome component C5	81.73%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163185098
• LOTUS: LTS0104300
• wikiData: Q104907878