2,5-Dimethyl-7-methoxychromone

Details

• Internal ID: 0aebed0b-d34d-4b73-9ab6-226b91e72827
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 7-methoxy-2,5-dimethylchromen-4-one
• InChI: InChI=1S/C12H12O3/c1-7-4-9(14-3)6-11-12(7)10(13)5-8(2)15-11/h4-6H,1-3H3
• InChI Key: OEHFEOYDZHWBEM-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• SCHEMBL9972728

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.9120	91.20%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6517	65.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9668	96.68%
OATP1B3 inhibitior	+	0.9914	99.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7964	79.64%
P-glycoprotein inhibitior	-	0.8709	87.09%
P-glycoprotein substrate	-	0.9607	96.07%
CYP3A4 substrate	-	0.5788	57.88%
CYP2C9 substrate	-	0.8494	84.94%
CYP2D6 substrate	-	0.8309	83.09%
CYP3A4 inhibition	-	0.7173	71.73%
CYP2C9 inhibition	-	0.8517	85.17%
CYP2C19 inhibition	+	0.6492	64.92%
CYP2D6 inhibition	-	0.8926	89.26%
CYP1A2 inhibition	+	0.9889	98.89%
CYP2C8 inhibition	-	0.9269	92.69%
CYP inhibitory promiscuity	+	0.5780	57.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5367	53.67%
Eye corrosion	-	0.8219	82.19%
Eye irritation	+	0.9637	96.37%
Skin irritation	-	0.6524	65.24%
Skin corrosion	-	0.9913	99.13%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6433	64.33%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9313	93.13%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4646	46.46%
Acute Oral Toxicity (c)	III	0.5862	58.62%
Estrogen receptor binding	-	0.6869	68.69%
Androgen receptor binding	+	0.6678	66.78%
Thyroid receptor binding	-	0.7280	72.80%
Glucocorticoid receptor binding	+	0.5611	56.11%
Aromatase binding	+	0.6607	66.07%
PPAR gamma	-	0.6867	68.67%
Honey bee toxicity	-	0.8739	87.39%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7801	78.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	92.43%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.37%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.49%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.59%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.24%	93.65%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.27%	93.99%
CHEMBL2581	P07339	Cathepsin D	83.03%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.54%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.33%	94.80%

Plants that contains it

• Cassia fistula

Cross-Links

• PubChem: 12272224
• LOTUS: LTS0227562
• wikiData: Q105190278