3-Methylcyclopentanone

Details

• Internal ID: c0d09869-50f5-4c31-bcb9-95d19cc0d9ca
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 3-methylcyclopentan-1-one
• SMILES (Canonical): CC1CCC(=O)C1
• SMILES (Isomeric): CC1CCC(=O)C1
• InChI: InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3
• InChI Key: AOKRXIIIYJGNNU-UHFFFAOYSA-N
• Popularity: 90 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O
• Molecular Weight: 98.14 g/mol
• Exact Mass: 98.073164938 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1757-42-2
• Cyclopentanone, 3-methyl-
• DL-3-Methylcyclopentanone
• 3-methylcyclopentan-1-one
• 3-Methyl-1-cyclopentanone
• 3-Methylcyclopentanone, (+/-)-
• MFCD00001416
• (+/-)-3-methylcyclopentanone
• NSC-25212
• N603804P52
• 3-METHYLCYCLOPENTANONE (2,2,5,5-D4)
• Cyclopentanone, 3-methyl-, (R)-
• UNII-N603804P52
• EINECS 217-148-9
• NSC 25212
• 3-methyl cyclopentanone
• 3-methyl-cyclopentanone
• 1-methyl-3-cyclopentanone
• 3-methyl-cyclopentan-1-one
• 3-Methylcyclopentanone, 99%
• AMY3874
• CHEBI:195512
• DTXSID201023930
• (R)-(+)-3-methyl-cyclopentanone
• NSC25212
• GEO-01805
• AKOS005255221
• SY003033
• CS-0015918
• FT-0625404
• EN300-51490
• F10505
• J-502099
• J-512899
• Q27284587

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8647	86.47%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5111	51.11%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9654	96.54%
OATP1B3 inhibitior	+	0.9647	96.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9421	94.21%
P-glycoprotein inhibitior	-	0.9882	98.82%
P-glycoprotein substrate	-	0.9635	96.35%
CYP3A4 substrate	-	0.7201	72.01%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7848	78.48%
CYP3A4 inhibition	-	0.9818	98.18%
CYP2C9 inhibition	-	0.9228	92.28%
CYP2C19 inhibition	-	0.9331	93.31%
CYP2D6 inhibition	-	0.9560	95.60%
CYP1A2 inhibition	-	0.6583	65.83%
CYP2C8 inhibition	-	0.9885	98.85%
CYP inhibitory promiscuity	-	0.9642	96.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6363	63.63%
Eye corrosion	+	0.9342	93.42%
Eye irritation	+	0.9968	99.68%
Skin irritation	+	0.9093	90.93%
Skin corrosion	-	0.6889	68.89%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8170	81.70%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.9500	95.00%
skin sensitisation	+	0.5772	57.72%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.6034	60.34%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5372	53.72%
Acute Oral Toxicity (c)	III	0.7843	78.43%
Estrogen receptor binding	-	0.9660	96.60%
Androgen receptor binding	-	0.9064	90.64%
Thyroid receptor binding	-	0.9200	92.00%
Glucocorticoid receptor binding	-	0.9190	91.90%
Aromatase binding	-	0.8666	86.66%
PPAR gamma	-	0.9136	91.36%
Honey bee toxicity	-	0.9655	96.55%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.4595	45.95%

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	90.04%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.83%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	80.36%	97.05%

Plants that contains it

• Asarum canadense
• Clinopodium serpyllifolium subsp. fruticosum
• Clinopodium suaveolens

Cross-Links

• PubChem: 15650
• LOTUS: LTS0249815
• wikiData: Q27284587