Childinin F

Details

• Internal ID: d11bff8d-f94d-435d-b3db-1a6c5cbb39a2
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-5-methyl-6-pentylpyran-2-one
• InChI: InChI=1S/C12H18O3/c1-4-5-6-7-10-9(2)11(14-3)8-12(13)15-10/h8H,4-7H2,1-3H3
• InChI Key: VIKVACVBOMNJJE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.9665	96.65%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7489	74.89%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9575	95.75%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7435	74.35%
P-glycoprotein inhibitior	-	0.8624	86.24%
P-glycoprotein substrate	-	0.7390	73.90%
CYP3A4 substrate	-	0.5425	54.25%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.9252	92.52%
CYP2C9 inhibition	-	0.8103	81.03%
CYP2C19 inhibition	+	0.5477	54.77%
CYP2D6 inhibition	-	0.8943	89.43%
CYP1A2 inhibition	+	0.5285	52.85%
CYP2C8 inhibition	-	0.6054	60.54%
CYP inhibitory promiscuity	-	0.6918	69.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6724	67.24%
Eye corrosion	-	0.9483	94.83%
Eye irritation	+	0.6950	69.50%
Skin irritation	-	0.7699	76.99%
Skin corrosion	-	0.9605	96.05%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4524	45.24%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	-	0.7750	77.50%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6430	64.30%
Acute Oral Toxicity (c)	III	0.6884	68.84%
Estrogen receptor binding	-	0.6726	67.26%
Androgen receptor binding	-	0.4832	48.32%
Thyroid receptor binding	-	0.7248	72.48%
Glucocorticoid receptor binding	-	0.5908	59.08%
Aromatase binding	-	0.7243	72.43%
PPAR gamma	+	0.6318	63.18%
Honey bee toxicity	-	0.9604	96.04%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5750	57.50%
Fish aquatic toxicity	+	0.9459	94.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.57%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.88%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	91.14%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.05%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.14%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.34%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.85%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.61%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	86.26%	93.31%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	85.34%	85.40%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.74%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.40%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.52%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.17%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	82.58%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.86%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590855
• LOTUS: LTS0151017
• wikiData: Q104199459