2-Methyl-2-cyclopenten-1-one

Details

• Internal ID: ae6c82b2-f750-4e13-a6bd-63d87826e1d3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 2-methylcyclopent-2-en-1-one
• SMILES (Canonical): CC1=CCCC1=O
• SMILES (Isomeric): CC1=CCCC1=O
• InChI: InChI=1S/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H3
• InChI Key: ZSBWUNDRDHVNJL-UHFFFAOYSA-N
• Popularity: 137 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O
• Molecular Weight: 96.13 g/mol
• Exact Mass: 96.057514874 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1120-73-6
• 2-Methylcyclopent-2-enone
• 2-methylcyclopent-2-en-1-one
• 2-Methyl-2-cyclopentenone
• 2-Cyclopenten-1-one, 2-methyl-
• Cyclopentenone, 2-methyl-
• Cyclopentenone, methyl-
• N5S7BLT3Q9
• 89911-17-1
• Methyl-Cyclopentenone
• MFCD00012275
• UNII-N5S7BLT3Q9
• 2-Methyl-cyclopent-2-enone
• CHEMBL4097891
• 2-Cyclopenten-1-one,2-methyl-
• 2-methyl cyclopent-2-en-1-one
• 2-methyl-cyclopent-2-en-1-one
• DTXSID00870846
• CHEBI:179529
• GEO-03736
• AKOS004907581
• 2-Methyl-2-cyclopenten-1-one, 98%
• CS-0180943
• FT-0696531
• EN300-62498
• F77943
• J-002703
• InChI=1/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.8602	86.02%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.4694	46.94%
OATP2B1 inhibitior	-	0.8674	86.74%
OATP1B1 inhibitior	+	0.9802	98.02%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9111	91.11%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.9919	99.19%
CYP3A4 substrate	-	0.7265	72.65%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8590	85.90%
CYP3A4 inhibition	-	0.9750	97.50%
CYP2C9 inhibition	-	0.9398	93.98%
CYP2C19 inhibition	-	0.8336	83.36%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.6783	67.83%
CYP2C8 inhibition	-	0.9954	99.54%
CYP inhibitory promiscuity	-	0.7974	79.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5178	51.78%
Eye corrosion	+	0.4895	48.95%
Eye irritation	+	0.9964	99.64%
Skin irritation	+	0.8210	82.10%
Skin corrosion	-	0.8725	87.25%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7727	77.27%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	+	0.8210	82.10%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5368	53.68%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.7376	73.76%
Acute Oral Toxicity (c)	III	0.8392	83.92%
Estrogen receptor binding	-	0.9861	98.61%
Androgen receptor binding	-	0.9138	91.38%
Thyroid receptor binding	-	0.9346	93.46%
Glucocorticoid receptor binding	-	0.9437	94.37%
Aromatase binding	-	0.9206	92.06%
PPAR gamma	-	0.9197	91.97%
Honey bee toxicity	-	0.9584	95.84%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.4184	41.84%

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	92.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.23%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.50%	93.99%
CHEMBL1937	Q92769	Histone deacetylase 2	83.29%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	81.07%	94.73%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Panax ginseng

Cross-Links

• PubChem: 14266
• NPASS: NPC219367
• LOTUS: LTS0231144
• wikiData: Q105382406