4-Oxononanoic acid

Details

• Internal ID: d2ab7818-cadb-4160-9f8e-90ffc1a79223
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 4-oxononanoic acid
• SMILES (Canonical): CCCCCC(=O)CCC(=O)O
• SMILES (Isomeric): CCCCCC(=O)CCC(=O)O
• InChI: InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h2-7H2,1H3,(H,11,12)
• InChI Key: PRDIIROHTWNJDB-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₃
• Molecular Weight: 172.22 g/mol
• Exact Mass: 172.109944368 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 6064-52-4
• 4-oxo-nonanoic acid
• 4-Oxopelargonic acid
• 3-caproyl propionic acid
• 4-ketononanoic acid
• 2P2N5565DE
• MFCD00138072
• Nonanoic acid, 4-oxo-
• UNII-2P2N5565DE
• SCHEMBL449947
• DTXSID50209445
• CHEBI:179514
• PRDIIROHTWNJDB-UHFFFAOYSA-N
• LMFA01060023
• AKOS010909535
• F75915
• Q27255310

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.8741	87.41%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7918	79.18%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.8775	87.75%
OATP1B3 inhibitior	+	0.9210	92.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9417	94.17%
P-glycoprotein inhibitior	-	0.9804	98.04%
P-glycoprotein substrate	-	0.9243	92.43%
CYP3A4 substrate	-	0.7201	72.01%
CYP2C9 substrate	-	0.5733	57.33%
CYP2D6 substrate	-	0.8764	87.64%
CYP3A4 inhibition	-	0.9468	94.68%
CYP2C9 inhibition	-	0.9412	94.12%
CYP2C19 inhibition	-	0.9648	96.48%
CYP2D6 inhibition	-	0.9545	95.45%
CYP1A2 inhibition	-	0.5748	57.48%
CYP2C8 inhibition	-	0.9619	96.19%
CYP inhibitory promiscuity	-	0.9840	98.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7335	73.35%
Carcinogenicity (trinary)	Non-required	0.7486	74.86%
Eye corrosion	+	0.8768	87.68%
Eye irritation	+	0.9721	97.21%
Skin irritation	+	0.5609	56.09%
Skin corrosion	-	0.5050	50.50%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7226	72.26%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.7090	70.90%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.8890	88.90%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6060	60.60%
Acute Oral Toxicity (c)	III	0.7784	77.84%
Estrogen receptor binding	-	0.9058	90.58%
Androgen receptor binding	-	0.8864	88.64%
Thyroid receptor binding	-	0.8308	83.08%
Glucocorticoid receptor binding	-	0.8553	85.53%
Aromatase binding	-	0.8827	88.27%
PPAR gamma	-	0.5716	57.16%
Honey bee toxicity	-	0.9948	99.48%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5160	51.60%
Fish aquatic toxicity	+	0.9180	91.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.99%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.03%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.73%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.34%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	88.07%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.78%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	85.71%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	83.59%	97.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.43%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.67%	96.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 22433
• LOTUS: LTS0063163
• wikiData: Q27255310