5-[(2R,4R)-2,4-dimethylheptyl]-3-methylpyran-2-one

Details

• Internal ID: 773c7554-037c-4114-ba8e-e2c9948b5fe6
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-[(2R,4R)-2,4-dimethylheptyl]-3-methylpyran-2-one
• InChI: InChI=1S/C15H24O2/c1-5-6-11(2)7-12(3)8-14-9-13(4)15(16)17-10-14/h9-12H,5-8H2,1-4H3/t11-,12-/m1/s1
• InChI Key: MXIKDHHQNDZAAJ-VXGBXAGGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

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	+	0.9178	91.78%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6393	63.93%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5455	54.55%
P-glycoprotein inhibitior	-	0.8824	88.24%
P-glycoprotein substrate	-	0.8421	84.21%
CYP3A4 substrate	-	0.5741	57.41%
CYP2C9 substrate	-	0.6066	60.66%
CYP2D6 substrate	-	0.8419	84.19%
CYP3A4 inhibition	-	0.8977	89.77%
CYP2C9 inhibition	-	0.7095	70.95%
CYP2C19 inhibition	-	0.6291	62.91%
CYP2D6 inhibition	-	0.8998	89.98%
CYP1A2 inhibition	+	0.5670	56.70%
CYP2C8 inhibition	-	0.9292	92.92%
CYP inhibitory promiscuity	-	0.8338	83.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6735	67.35%
Eye corrosion	-	0.8393	83.93%
Eye irritation	-	0.6905	69.05%
Skin irritation	-	0.5908	59.08%
Skin corrosion	-	0.8550	85.50%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7683	76.83%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.4754	47.54%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.6217	62.17%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6993	69.93%
Acute Oral Toxicity (c)	III	0.7588	75.88%
Estrogen receptor binding	-	0.8295	82.95%
Androgen receptor binding	-	0.5266	52.66%
Thyroid receptor binding	-	0.5858	58.58%
Glucocorticoid receptor binding	-	0.6105	61.05%
Aromatase binding	-	0.7436	74.36%
PPAR gamma	+	0.5614	56.14%
Honey bee toxicity	-	0.9346	93.46%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9932	99.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.61%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.86%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.01%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.02%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.98%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	85.02%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.00%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.35%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.97%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.71%	93.56%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.85%	95.34%
CHEMBL4581	P52732	Kinesin-like protein 1	81.59%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.82%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11096609
• LOTUS: LTS0155247
• wikiData: Q105174186