(4R)-4-hexylcyclopentane-1,3-dione

Details

• Internal ID: a7d8a269-da5c-4218-9ae7-4e244adae61b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones
• IUPAC Name: (4R)-4-hexylcyclopentane-1,3-dione
• InChI: InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3/t9-/m1/s1
• InChI Key: XVMHOOYMJFUEQW-SECBINFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₂
• Molecular Weight: 182.26 g/mol
• Exact Mass: 182.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6886	68.86%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6814	68.14%
OATP2B1 inhibitior	-	0.8376	83.76%
OATP1B1 inhibitior	+	0.9444	94.44%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8747	87.47%
P-glycoprotein inhibitior	-	0.9711	97.11%
P-glycoprotein substrate	-	0.7903	79.03%
CYP3A4 substrate	-	0.6165	61.65%
CYP2C9 substrate	+	0.5886	58.86%
CYP2D6 substrate	-	0.7837	78.37%
CYP3A4 inhibition	-	0.9598	95.98%
CYP2C9 inhibition	-	0.8935	89.35%
CYP2C19 inhibition	-	0.8925	89.25%
CYP2D6 inhibition	-	0.9112	91.12%
CYP1A2 inhibition	-	0.6978	69.78%
CYP2C8 inhibition	-	0.9306	93.06%
CYP inhibitory promiscuity	-	0.9441	94.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6837	68.37%
Eye corrosion	+	0.4529	45.29%
Eye irritation	+	0.9580	95.80%
Skin irritation	+	0.7460	74.60%
Skin corrosion	-	0.6589	65.89%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5835	58.35%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7273	72.73%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5724	57.24%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6452	64.52%
Acute Oral Toxicity (c)	III	0.8072	80.72%
Estrogen receptor binding	-	0.8216	82.16%
Androgen receptor binding	-	0.5928	59.28%
Thyroid receptor binding	-	0.8126	81.26%
Glucocorticoid receptor binding	-	0.6293	62.93%
Aromatase binding	-	0.8816	88.16%
PPAR gamma	-	0.6215	62.15%
Honey bee toxicity	-	0.9709	97.09%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8084	80.84%
Fish aquatic toxicity	+	0.9096	90.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.72%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.19%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.39%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.62%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	89.13%	89.63%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.15%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.02%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	85.33%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.07%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	85.02%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.36%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	83.62%	93.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.42%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.01%	90.71%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 162980596
• LOTUS: LTS0052756
• wikiData: Q105342971