Cyclopentanone, 2-(5-oxohexyl)-

Details

• Internal ID: 94dc0723-2ba2-4016-a805-27883080fa49
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 2-(5-oxohexyl)cyclopentan-1-one
• SMILES (Canonical): CC(=O)CCCCC1CCCC1=O
• SMILES (Isomeric): CC(=O)CCCCC1CCCC1=O
• InChI: InChI=1S/C11H18O2/c1-9(12)5-2-3-6-10-7-4-8-11(10)13/h10H,2-8H2,1H3
• InChI Key: AHBATPPGCLRMTJ-UHFFFAOYSA-N
• Popularity: 0 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: 1.30
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• AHBATPPGCLRMTJ-UHFFFAOYSA-N
• Cyclopentanone, 2-(5-oxohexyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.5114	51.14%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7743	77.43%
OATP2B1 inhibitior	-	0.8384	83.84%
OATP1B1 inhibitior	+	0.9453	94.53%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9063	90.63%
P-glycoprotein inhibitior	-	0.9720	97.20%
P-glycoprotein substrate	-	0.8610	86.10%
CYP3A4 substrate	-	0.5789	57.89%
CYP2C9 substrate	-	0.6168	61.68%
CYP2D6 substrate	-	0.7682	76.82%
CYP3A4 inhibition	-	0.9720	97.20%
CYP2C9 inhibition	-	0.9261	92.61%
CYP2C19 inhibition	-	0.9406	94.06%
CYP2D6 inhibition	-	0.9321	93.21%
CYP1A2 inhibition	-	0.7725	77.25%
CYP2C8 inhibition	-	0.9710	97.10%
CYP inhibitory promiscuity	-	0.9621	96.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7157	71.57%
Eye corrosion	+	0.5292	52.92%
Eye irritation	+	0.9268	92.68%
Skin irritation	+	0.7500	75.00%
Skin corrosion	-	0.6910	69.10%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6484	64.84%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7137	71.37%
skin sensitisation	+	0.5286	52.86%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5280	52.80%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7018	70.18%
Acute Oral Toxicity (c)	III	0.8976	89.76%
Estrogen receptor binding	-	0.8680	86.80%
Androgen receptor binding	-	0.8724	87.24%
Thyroid receptor binding	-	0.9068	90.68%
Glucocorticoid receptor binding	-	0.8184	81.84%
Aromatase binding	-	0.8515	85.15%
PPAR gamma	-	0.7684	76.84%
Honey bee toxicity	-	0.9847	98.47%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8723	87.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.49%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.00%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	85.84%	92.50%
CHEMBL4040	P28482	MAP kinase ERK2	85.19%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.30%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.08%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.72%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.68%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.78%	100.00%

Plants that contains it

• Nelumbo nucifera

Cross-Links

• PubChem: 558468
• NPASS: NPC295995