Cycloheptanone

Details

• Internal ID: 1111efaa-4239-478d-a964-a486431785e4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: cycloheptanone
• SMILES (Canonical): C1CCCC(=O)CC1
• SMILES (Isomeric): C1CCCC(=O)CC1
• InChI: InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
• InChI Key: CGZZMOTZOONQIA-UHFFFAOYSA-N
• Popularity: 689 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O
• Molecular Weight: 112.17 g/mol
• Exact Mass: 112.088815002 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 502-42-1
• Suberone
• Ketocycloheptane
• Suberon
• Ketoheptamethylene
• CHEMBL18607
• cycloheptanon
• NSC-9471
• QH80295937
• HSDB 2819
• NSC 9471
• EINECS 207-937-6
• cyclo-heptanone
• AI3-09538
• UNII-QH80295937
• MFCD00004159
• Cycloheptanone, 99%
• Cycloheptanone, 98+%
• WLN: L7VTJ
• CYCLOHEPTANONE [MI]
• SCHEMBL6077
• DTXSID8060113
• AMY3995
• NSC9471
• BDBM50028831
• AKOS000118914
• LS-13306
• FT-0624172
• EN300-19194
• D89253
• Q413525
• J-520144
• F0001-1310
• Z104473100
• InChI=1/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.8227	82.27%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.6855	68.55%
OATP2B1 inhibitior	-	0.8392	83.92%
OATP1B1 inhibitior	+	0.9836	98.36%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9495	94.95%
P-glycoprotein inhibitior	-	0.9887	98.87%
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	-	0.9787	97.87%
CYP2C9 inhibition	-	0.8532	85.32%
CYP2C19 inhibition	-	0.9438	94.38%
CYP2D6 inhibition	-	0.9650	96.50%
CYP1A2 inhibition	-	0.8673	86.73%
CYP2C8 inhibition	-	0.9965	99.65%
CYP inhibitory promiscuity	-	0.9591	95.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.7221	72.21%
Eye corrosion	+	0.9814	98.14%
Eye irritation	+	0.9946	99.46%
Skin irritation	+	0.7543	75.43%
Skin corrosion	+	0.7901	79.01%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7046	70.46%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.6324	63.24%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.7483	74.83%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5247	52.47%
Acute Oral Toxicity (c)	III	0.6783	67.83%
Estrogen receptor binding	-	0.9749	97.49%
Androgen receptor binding	-	0.9507	95.07%
Thyroid receptor binding	-	0.9346	93.46%
Glucocorticoid receptor binding	-	0.9215	92.15%
Aromatase binding	-	0.7882	78.82%
PPAR gamma	-	0.9014	90.14%
Honey bee toxicity	-	0.9293	92.93%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.7488	74.88%

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

• Gossypium hirsutum

Cross-Links

• PubChem: 10400
• LOTUS: LTS0267556
• wikiData: Q413525