(2R)-5-oxo-2-propan-2-ylhexanoic acid

Details

• Internal ID: 8ecb2c9f-d624-4271-9376-1092b26ee772
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2R)-5-oxo-2-propan-2-ylhexanoic acid
• SMILES (Canonical): CC(C)C(CCC(=O)C)C(=O)O
• SMILES (Isomeric): CC(C)[C@@H](CCC(=O)C)C(=O)O
• InChI: InChI=1S/C9H16O3/c1-6(2)8(9(11)12)5-4-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)/t8-/m1/s1
• InChI Key: GBNBHMJSMSODSZ-MRVPVSSYSA-N
• Popularity: 0 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: 1.10
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9611	96.11%
Caco-2	-	0.6193	61.93%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8306	83.06%
OATP2B1 inhibitior	-	0.8454	84.54%
OATP1B1 inhibitior	+	0.9556	95.56%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9439	94.39%
P-glycoprotein inhibitior	-	0.9842	98.42%
P-glycoprotein substrate	-	0.9530	95.30%
CYP3A4 substrate	-	0.7208	72.08%
CYP2C9 substrate	+	0.6594	65.94%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.9392	93.92%
CYP2C9 inhibition	-	0.8735	87.35%
CYP2C19 inhibition	-	0.9478	94.78%
CYP2D6 inhibition	-	0.9619	96.19%
CYP1A2 inhibition	-	0.8059	80.59%
CYP2C8 inhibition	-	0.9960	99.60%
CYP inhibitory promiscuity	-	0.9725	97.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6338	63.38%
Carcinogenicity (trinary)	Non-required	0.7082	70.82%
Eye corrosion	+	0.8817	88.17%
Eye irritation	+	0.8998	89.98%
Skin irritation	-	0.5833	58.33%
Skin corrosion	-	0.5974	59.74%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7677	76.77%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.5623	56.23%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7461	74.61%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4890	48.90%
Acute Oral Toxicity (c)	III	0.8388	83.88%
Estrogen receptor binding	-	0.9466	94.66%
Androgen receptor binding	-	0.8217	82.17%
Thyroid receptor binding	-	0.9094	90.94%
Glucocorticoid receptor binding	-	0.8609	86.09%
Aromatase binding	-	0.9539	95.39%
PPAR gamma	-	0.9616	96.16%
Honey bee toxicity	-	0.9427	94.27%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	+	0.7421	74.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.78%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.70%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	85.15%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.61%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.64%	100.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 919476
• LOTUS: LTS0001281
• wikiData: Q105005958