4-Methylcyclohexanone

Details

• Internal ID: d04bcdb2-ea34-43db-a898-4d02f835dc8d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 4-methylcyclohexan-1-one
• SMILES (Canonical): CC1CCC(=O)CC1
• SMILES (Isomeric): CC1CCC(=O)CC1
• InChI: InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
• InChI Key: VGVHNLRUAMRIEW-UHFFFAOYSA-N
• Popularity: 257 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): 1.77
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 589-92-4
• 4-methylcyclohexan-1-one
• Cyclohexanone, 4-methyl-
• 4-Methyl-1-cyclohexanone
• METHYLCYCLOHEXANONE
• Metylocykloheksanon
• Methyl-4 cyclohexanone-1
• Tetrahydro-p-cresol
• p-Methyl cyclohexanone
• methycyclohexanone
• 1331-22-2
• 4-methyl cyclohexanone
• Cyclohexanone, methyl-
• Methyl-4 cyclohexanone-1 [French]
• NSC 3816
• EINECS 209-665-3
• BRN 0506746
• Metylocykloheksanon [Polish]
• 4-METHYL-CYCLOHEXANONE
• CYCLOHEXANONE,4-METHYL
• UNII-0L1R78K79S
• AI3-15916
• 0L1R78K79S
• NSC-3816
• EINECS 215-556-1
• UN2297
• Methylcyclohexanone [UN2297] [Flammable liquid]
• 4-07-00-00044 (Beilstein Handbook Reference)
• 4methylcyclohexanone
• methyl-cyclohexanone
• 4-methylcyclohexane-1-one
• 4-methyl-cyclohexan-1-one
• 4-Methylcyclohexanone, 99%
• SCHEMBL104009
• 4-Methylcyclohexanone, >=99%
• DTXSID5060435
• FEMA NO. 3948
• FEMA 3948
• NSC3816
• AMY17977
• BCP26110
• 4-METHYLCYCLOHEXANONE [FHFI]
• MFCD00001643
• STL163959
• AKOS000118729
• PS-5543
• LS-57333
• LS-57336
• FT-0619075
• M0199
• EN300-17913
• P20542
• A832099
• Methylcyclohexanone [UN2297] [Flammable liquid]
• Cyclohexanone, 4-methyl-;4-Methyl-1-cyclohexanone
• J-515780
• Q22138343
• F0001-1540
• ethyl?4-(trifluoromethylsulfonyloxy)cyclohex-3-enecarboxylate
• InChI=1/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8759	87.59%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6475	64.75%
OATP2B1 inhibitior	-	0.8338	83.38%
OATP1B1 inhibitior	+	0.9766	97.66%
OATP1B3 inhibitior	+	0.9719	97.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9474	94.74%
P-glycoprotein inhibitior	-	0.9829	98.29%
P-glycoprotein substrate	-	0.9821	98.21%
CYP3A4 substrate	-	0.7566	75.66%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7848	78.48%
CYP3A4 inhibition	-	0.9786	97.86%
CYP2C9 inhibition	-	0.9189	91.89%
CYP2C19 inhibition	-	0.9553	95.53%
CYP2D6 inhibition	-	0.9670	96.70%
CYP1A2 inhibition	-	0.7409	74.09%
CYP2C8 inhibition	-	0.9974	99.74%
CYP inhibitory promiscuity	-	0.9698	96.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7226	72.26%
Eye corrosion	+	0.9708	97.08%
Eye irritation	+	0.9918	99.18%
Skin irritation	+	0.9115	91.15%
Skin corrosion	-	0.5381	53.81%
Ames mutagenesis	-	0.9254	92.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7303	73.03%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.9125	91.25%
skin sensitisation	+	0.7234	72.34%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7584	75.84%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5322	53.22%
Acute Oral Toxicity (c)	III	0.9095	90.95%
Estrogen receptor binding	-	0.9695	96.95%
Androgen receptor binding	-	0.9141	91.41%
Thyroid receptor binding	-	0.9316	93.16%
Glucocorticoid receptor binding	-	0.9428	94.28%
Aromatase binding	-	0.9090	90.90%
PPAR gamma	-	0.9192	91.92%
Honey bee toxicity	-	0.9701	97.01%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.7787	77.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.47%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.88%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.42%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.36%	100.00%

Plants that contains it

• Angelica pubescens
• Crataegus pinnatifida

Cross-Links

• PubChem: 11525
• NPASS: NPC189579