Cyclododecanone

Details

• Internal ID: 34fa6408-070e-47f3-9395-5c557e09a769
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: cyclododecanone
• SMILES (Canonical): C1CCCCCC(=O)CCCCC1
• SMILES (Isomeric): C1CCCCCC(=O)CCCCC1
• InChI: InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2
• InChI Key: SXVPOSFURRDKBO-UHFFFAOYSA-N
• Popularity: 280 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O
• Molecular Weight: 182.30 g/mol
• Exact Mass: 182.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 830-13-7
• DTXSID3027322
• UNII-WL053118A9
• HSDB 5762
• EINECS 212-595-6
• MFCD00003722
• NSC 77116
• NSC-77116
• WL053118A9
• EC 212-595-6
• DTXCID707322
• CAS-830-13-7
• cyclododecanon
• NSC77116
• CDON
• Cyclododecanone, >=99%
• CYCLODODECANONE [HSDB]
• SCHEMBL190509
• CHEMBL1883853
• CHEBI:177614
• Tox21_201557
• Tox21_303048
• BBL019121
• STK301634
• AKOS000118913
• CS-W017092
• NCGC00163980-01
• NCGC00163980-02
• NCGC00256984-01
• NCGC00259106-01
• AS-10382
• LS-191395
• FT-0624164
• EN300-19193
• D97449
• Q1147500
• W-109097
• F0001-2129
• Z104473098
• InChI=1/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8181	81.81%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.6028	60.28%
OATP2B1 inhibitior	-	0.8473	84.73%
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	-	0.8558	85.58%
P-glycoprotein inhibitior	-	0.9704	97.04%
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	+	0.9953	99.53%
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	-	0.5977	59.77%
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	-	0.9492	94.92%
Androgen receptor binding	-	0.9394	93.94%
Thyroid receptor binding	-	0.8738	87.38%
Glucocorticoid receptor binding	-	0.9078	90.78%
Aromatase binding	-	0.8076	80.76%
PPAR gamma	-	0.8292	82.92%
Honey bee toxicity	-	0.9293	92.93%
Biodegradation	+	0.6750	67.50%
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

• Aucklandia costus
• Panax notoginseng

Cross-Links

• PubChem: 13246
• NPASS: NPC38859