3-Methylcyclopentane-1,2-dione

Details

• Internal ID: ce634f73-da6a-428f-84a9-6f107b0a18fb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 3-methylcyclopentane-1,2-dione
• SMILES (Canonical): CC1CCC(=O)C1=O
• SMILES (Isomeric): CC1CCC(=O)C1=O
• InChI: InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
• InChI Key: OACYKCIZDVVNJL-UHFFFAOYSA-N
• Popularity: 70 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O₂
• Molecular Weight: 112.13 g/mol
• Exact Mass: 112.052429494 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 3-Methyl-1,2-cyclopentanedione
• 765-70-8
• Methylcyclopentenolone
• 1,2-CYCLOPENTANEDIONE, 3-METHYL-
• Methylcyclopentenolone (diketo form)
• FEMA No. 2700
• Methylcyclopentenolone (natural)
• EINECS 212-154-8
• kentonarome
• DTXSID3047716
• Methyl cyclopentenlone
• MFCD00001417
• Maple Lactone(MCP)
• methyl-cyclopentenolone
• 2-Hydroxy-5-methyl-2-cyclopenten-1-one
• SCHEMBL511158
• CHEMBL371371
• 3-Methyl-1 2-cyclopentanedione
• 3-Methyl-1.2-cyclopentanedione
• DTXCID2027709
• BDBM22767
• FEMA 2700
• CHEBI:173373
• 1,2-ciclopentanodiona, 3-metil-
• STR04813
• Tox21_302629
• STK801987
• AKOS000119750
• AKOS016843942
• CS-W011271
• LS-2920
• 3-Methyl-1,2-cyclopentanedione, 98%
• 3-Methyl-1,2-cyclopentanedione, 99%
• NCGC00256786-01
• CAS-765-70-8
• FT-0616152
• M2904
• E75724
• W-104356

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.5223	52.23%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7120	71.20%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9593	95.93%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9568	95.68%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.9788	97.88%
CYP3A4 substrate	-	0.6796	67.96%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.7993	79.93%
CYP3A4 inhibition	-	0.9874	98.74%
CYP2C9 inhibition	-	0.9437	94.37%
CYP2C19 inhibition	-	0.9386	93.86%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.7505	75.05%
CYP2C8 inhibition	-	0.9951	99.51%
CYP inhibitory promiscuity	-	0.9805	98.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6132	61.32%
Eye corrosion	+	0.6670	66.70%
Eye irritation	+	0.9897	98.97%
Skin irritation	+	0.8500	85.00%
Skin corrosion	-	0.5000	50.00%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8006	80.06%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	+	0.6314	63.14%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5713	57.13%
Acute Oral Toxicity (c)	III	0.7513	75.13%
Estrogen receptor binding	-	0.9580	95.80%
Androgen receptor binding	-	0.8530	85.30%
Thyroid receptor binding	-	0.9150	91.50%
Glucocorticoid receptor binding	-	0.9413	94.13%
Aromatase binding	-	0.9339	93.39%
PPAR gamma	-	0.9388	93.88%
Honey bee toxicity	-	0.9601	96.01%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.5811	58.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	88.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.97%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.31%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.64%	100.00%

Plants that contains it

• Prunus mume

Cross-Links

• PubChem: 61209
• NPASS: NPC248190
• ChEMBL: CHEMBL371371