4-Ethylcyclohexanone

Details

• Internal ID: 6236e0c5-0bb4-4777-b5e1-95a5b776d847
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 4-ethylcyclohexan-1-one
• SMILES (Canonical): CCC1CCC(=O)CC1
• SMILES (Isomeric): CCC1CCC(=O)CC1
• InChI: InChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3
• InChI Key: OKSDJGWHKXFVME-UHFFFAOYSA-N
• Popularity: 30 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): 2.16
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 5441-51-0
• Cyclohexanone, 4-ethyl-
• 4-ethylcyclohexan-1-one
• NSC-21120
• NSC21120
• EINECS 226-629-2
• 4-Ethyl-cyclohexanone
• 4-Ethyl-1-cyclohexanone
• 4-Ethylcyclohexanone, 97%
• 6ERC99KWN8
• SCHEMBL87369
• OKSDJGWHKXFVME-UHFFFAOYSA-
• DTXSID20202807
• MFCD00001644
• NSC 21120
• AKOS000119710
• CS-W011153
• DS-14332
• CS-0226152
• E0398
• FT-0618411
• EN300-19813
• N10368
• W-111723
• Z104475572
• InChI=1/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8830	88.30%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6290	62.90%
OATP2B1 inhibitior	-	0.8375	83.75%
OATP1B1 inhibitior	+	0.9686	96.86%
OATP1B3 inhibitior	+	0.9614	96.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9335	93.35%
P-glycoprotein inhibitior	-	0.9864	98.64%
P-glycoprotein substrate	-	0.9510	95.10%
CYP3A4 substrate	-	0.7517	75.17%
CYP2C9 substrate	-	0.6168	61.68%
CYP2D6 substrate	-	0.7682	76.82%
CYP3A4 inhibition	-	0.9746	97.46%
CYP2C9 inhibition	-	0.8709	87.09%
CYP2C19 inhibition	-	0.9273	92.73%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.6109	61.09%
CYP2C8 inhibition	-	0.9853	98.53%
CYP inhibitory promiscuity	-	0.8754	87.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.7326	73.26%
Eye corrosion	+	0.9528	95.28%
Eye irritation	+	0.9892	98.92%
Skin irritation	+	0.8592	85.92%
Skin corrosion	-	0.7254	72.54%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6130	61.30%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.7051	70.51%
skin sensitisation	+	0.7637	76.37%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7151	71.51%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6017	60.17%
Acute Oral Toxicity (c)	III	0.8537	85.37%
Estrogen receptor binding	-	0.9546	95.46%
Androgen receptor binding	-	0.8883	88.83%
Thyroid receptor binding	-	0.9258	92.58%
Glucocorticoid receptor binding	-	0.9361	93.61%
Aromatase binding	-	0.9234	92.34%
PPAR gamma	-	0.9217	92.17%
Honey bee toxicity	-	0.9721	97.21%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7645	76.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.94%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.19%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.90%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.38%	100.00%

Plants that contains it

• Zanthoxylum gilletii

Cross-Links

• PubChem: 79506
• LOTUS: LTS0180769
• wikiData: Q72474003