Cyclooctanone

Details

• Internal ID: 13c112bd-c1fc-4d86-a2ed-a92b384d6eb8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: cyclooctanone
• SMILES (Canonical): C1CCCC(=O)CCC1
• SMILES (Isomeric): C1CCCC(=O)CCC1
• InChI: InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2
• InChI Key: IIRFCWANHMSDCG-UHFFFAOYSA-N
• Popularity: 317 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O
• Molecular Weight: 126.20 g/mol
• Exact Mass: 126.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 502-49-8
• NSC 9475
• EINECS 207-940-2
• Z4GO9P8SUZ
• BRN 1280738
• CHEMBL18737
• NSC-9475
• 4-07-00-00049 (Beilstein Handbook Reference)
• cyclooctanon
• Azelaone
• cyclo-octanone
• CyclooCLanone
• Cyclooctanone, 98%
• UNII-Z4GO9P8SUZ
• WLN: L8VTJ
• SCHEMBL181981
• cyclooctanone; cyclooctan-1-one
• DTXSID3060114
• AMY3996
• NSC9475
• BCP09447
• STR03048
• BBL011399
• BDBM50028793
• MFCD00001754
• STL146503
• AKOS000119617
• CS-W007564
• LS-57706
• FT-0624240
• Cyclooctanone, Vetec(TM) reagent grade, 98%
• EN300-19677
• Q20054504
• F0001-1312
• Z104474712
• 2,3,6,7-TETRAMETHYL-NAPHTHALENE-1,4-DICARBOXYLICACID
• InChI=1/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.7718	77.18%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.6028	60.28%
OATP2B1 inhibitior	-	0.8411	84.11%
OATP1B1 inhibitior	+	0.9836	98.36%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9344	93.44%
P-glycoprotein inhibitior	-	0.9872	98.72%
P-glycoprotein substrate	-	0.9971	99.71%
CYP3A4 substrate	-	0.8125	81.25%
CYP2C9 substrate	-	0.8484	84.84%
CYP2D6 substrate	-	0.7422	74.22%
CYP3A4 inhibition	-	0.9713	97.13%
CYP2C9 inhibition	-	0.8579	85.79%
CYP2C19 inhibition	-	0.9421	94.21%
CYP2D6 inhibition	-	0.9682	96.82%
CYP1A2 inhibition	-	0.8052	80.52%
CYP2C8 inhibition	-	0.9965	99.65%
CYP inhibitory promiscuity	-	0.9431	94.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6813	68.13%
Eye corrosion	+	0.9787	97.87%
Eye irritation	+	0.9951	99.51%
Skin irritation	+	0.6368	63.68%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6787	67.87%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	+	0.6216	62.16%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.7497	74.97%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5247	52.47%
Acute Oral Toxicity (c)	III	0.7847	78.47%
Estrogen receptor binding	-	0.9841	98.41%
Androgen receptor binding	-	0.9439	94.39%
Thyroid receptor binding	-	0.9354	93.54%
Glucocorticoid receptor binding	-	0.9375	93.75%
Aromatase binding	-	0.8395	83.95%
PPAR gamma	-	0.8952	89.52%
Honey bee toxicity	-	0.9293	92.93%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.7529	75.29%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2176772	Q9UPN9	E3 ubiquitin-protein ligase TRIM33	249.8 nM	IC50	via Super-PRED
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	166.3 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	86.44%	98.95%

Plants that contains it

• Curcuma longa
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 10403
• NPASS: NPC158107
• LOTUS: LTS0008099
• wikiData: Q20054504