4-Chromanone, 6-hydroxy-2-methyl-(5CI)

Details

• Internal ID: 7a7ffe4e-3e22-4608-b8e5-2a6b85471d0f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6-hydroxy-2-methyl-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C10H10O3/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-3,5-6,11H,4H2,1H3
• InChI Key: QAUOMEZVECUWFA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₃
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7779	77.79%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6607	66.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8609	86.09%
OATP1B3 inhibitior	+	0.9945	99.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9217	92.17%
P-glycoprotein inhibitior	-	0.9754	97.54%
P-glycoprotein substrate	-	0.8837	88.37%
CYP3A4 substrate	-	0.5979	59.79%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7155	71.55%
CYP3A4 inhibition	-	0.8574	85.74%
CYP2C9 inhibition	-	0.7120	71.20%
CYP2C19 inhibition	+	0.6537	65.37%
CYP2D6 inhibition	-	0.9031	90.31%
CYP1A2 inhibition	+	0.9785	97.85%
CYP2C8 inhibition	-	0.9325	93.25%
CYP inhibitory promiscuity	-	0.8051	80.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.4973	49.73%
Eye corrosion	-	0.9026	90.26%
Eye irritation	+	0.8131	81.31%
Skin irritation	+	0.6136	61.36%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7387	73.87%
Micronuclear	+	0.6399	63.99%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6138	61.38%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5189	51.89%
Acute Oral Toxicity (c)	III	0.6339	63.39%
Estrogen receptor binding	-	0.7758	77.58%
Androgen receptor binding	-	0.4817	48.17%
Thyroid receptor binding	-	0.6957	69.57%
Glucocorticoid receptor binding	-	0.8665	86.65%
Aromatase binding	-	0.7272	72.72%
PPAR gamma	-	0.6134	61.34%
Honey bee toxicity	-	0.9291	92.91%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.6740	67.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.53%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.76%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.97%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.56%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.52%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.22%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.80%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.28%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.05%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.21%	93.40%
CHEMBL4208	P20618	Proteasome component C5	81.14%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.86%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.55%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 20441915
• LOTUS: LTS0185497
• wikiData: Q77386540