6-methyl-7-propan-2-yl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one

Details

• Internal ID: fbb85b87-08b4-48cb-94bf-85cc95c9c0ae
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 6-methyl-7-propan-2-yl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one
• InChI: InChI=1S/C12H18O2/c1-7(2)11-8(3)6-9-4-5-10(13)14-12(9)11/h4-5,7-9,11-12H,6H2,1-3H3
• InChI Key: BUPFPLYCEQLRBG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.7076	70.76%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4335	43.35%
OATP2B1 inhibitior	-	0.8627	86.27%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9676	96.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9575	95.75%
P-glycoprotein inhibitior	-	0.9599	95.99%
P-glycoprotein substrate	-	0.8195	81.95%
CYP3A4 substrate	-	0.5676	56.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9028	90.28%
CYP3A4 inhibition	-	0.9446	94.46%
CYP2C9 inhibition	-	0.8988	89.88%
CYP2C19 inhibition	-	0.8242	82.42%
CYP2D6 inhibition	-	0.9559	95.59%
CYP1A2 inhibition	-	0.5329	53.29%
CYP2C8 inhibition	-	0.9837	98.37%
CYP inhibitory promiscuity	-	0.8714	87.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9130	91.30%
Carcinogenicity (trinary)	Non-required	0.5177	51.77%
Eye corrosion	-	0.8232	82.32%
Eye irritation	-	0.6013	60.13%
Skin irritation	+	0.5756	57.56%
Skin corrosion	-	0.9181	91.81%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6007	60.07%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.6787	67.87%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.7027	70.27%
Acute Oral Toxicity (c)	III	0.5601	56.01%
Estrogen receptor binding	-	0.8049	80.49%
Androgen receptor binding	-	0.7442	74.42%
Thyroid receptor binding	-	0.8141	81.41%
Glucocorticoid receptor binding	-	0.7648	76.48%
Aromatase binding	-	0.8955	89.55%
PPAR gamma	-	0.8970	89.70%
Honey bee toxicity	-	0.8549	85.49%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8727	87.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.90%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.79%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.67%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.14%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.34%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.49%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.38%	99.23%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 162884128
• LOTUS: LTS0181741
• wikiData: Q104946214