8-[(2R)-5-oxooxolan-2-yl]octanoic acid

Details

• Internal ID: bd4505d1-e258-4b8d-befb-b61ac2d383b0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 8-[(2R)-5-oxooxolan-2-yl]octanoic acid
• SMILES (Canonical): C1CC(=O)OC1CCCCCCCC(=O)O
• SMILES (Isomeric): C1CC(=O)O[C@@H]1CCCCCCCC(=O)O
• InChI: InChI=1S/C12H20O4/c13-11(14)7-5-3-1-2-4-6-10-8-9-12(15)16-10/h10H,1-9H2,(H,13,14)/t10-/m1/s1
• InChI Key: SAHSZEZNXHBRJR-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9110	91.10%
Caco-2	-	0.6200	62.00%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8826	88.26%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.9318	93.18%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7580	75.80%
P-glycoprotein inhibitior	-	0.9397	93.97%
P-glycoprotein substrate	-	0.9613	96.13%
CYP3A4 substrate	-	0.6066	60.66%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8605	86.05%
CYP3A4 inhibition	-	0.9592	95.92%
CYP2C9 inhibition	-	0.9402	94.02%
CYP2C19 inhibition	-	0.8993	89.93%
CYP2D6 inhibition	-	0.9629	96.29%
CYP1A2 inhibition	-	0.9393	93.93%
CYP2C8 inhibition	-	0.9316	93.16%
CYP inhibitory promiscuity	-	0.9879	98.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7362	73.62%
Eye corrosion	-	0.6672	66.72%
Eye irritation	+	0.8726	87.26%
Skin irritation	-	0.6273	62.73%
Skin corrosion	-	0.8198	81.98%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4417	44.17%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.9285	92.85%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7832	78.32%
Acute Oral Toxicity (c)	III	0.7457	74.57%
Estrogen receptor binding	-	0.7442	74.42%
Androgen receptor binding	-	0.8879	88.79%
Thyroid receptor binding	-	0.5659	56.59%
Glucocorticoid receptor binding	-	0.6608	66.08%
Aromatase binding	-	0.6724	67.24%
PPAR gamma	-	0.4904	49.04%
Honey bee toxicity	-	0.9821	98.21%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.5270	52.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.18%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.59%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.73%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.28%	97.09%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.25%	92.26%
CHEMBL5255	O00206	Toll-like receptor 4	82.87%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.87%	93.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.85%	83.82%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 163066254
• LOTUS: LTS0066590
• wikiData: Q105248866