7-Bromo-6,8-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one

Details

• Internal ID: 9c8d339a-2d0a-4e1a-ade2-f41d84f3c8cc
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 7-bromo-6,8-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
• SMILES (Canonical): CC1CC2=CC(=C(C(=C2C(=O)O1)OC)Br)OC
• SMILES (Isomeric): CC1CC2=CC(=C(C(=C2C(=O)O1)OC)Br)OC
• InChI: InChI=1S/C12H13BrO4/c1-6-4-7-5-8(15-2)10(13)11(16-3)9(7)12(14)17-6/h5-6H,4H2,1-3H3
• InChI Key: ZCKXTYZQQWIKEA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃BrO₄
• Molecular Weight: 301.13 g/mol
• Exact Mass: 299.99972 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.8569	85.69%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.7321	73.21%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.9780	97.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9192	91.92%
P-glycoprotein inhibitior	-	0.9064	90.64%
P-glycoprotein substrate	-	0.9094	90.94%
CYP3A4 substrate	+	0.5327	53.27%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.8147	81.47%
CYP3A4 inhibition	-	0.6480	64.80%
CYP2C9 inhibition	-	0.5072	50.72%
CYP2C19 inhibition	-	0.7831	78.31%
CYP2D6 inhibition	-	0.8956	89.56%
CYP1A2 inhibition	+	0.6605	66.05%
CYP2C8 inhibition	-	0.8723	87.23%
CYP inhibitory promiscuity	+	0.5189	51.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8349	83.49%
Carcinogenicity (trinary)	Danger	0.4298	42.98%
Eye corrosion	-	0.9304	93.04%
Eye irritation	+	0.8490	84.90%
Skin irritation	-	0.8021	80.21%
Skin corrosion	-	0.9740	97.40%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6883	68.83%
Micronuclear	+	0.5807	58.07%
Hepatotoxicity	+	0.7460	74.60%
skin sensitisation	-	0.8652	86.52%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4632	46.32%
Acute Oral Toxicity (c)	II	0.4059	40.59%
Estrogen receptor binding	+	0.5704	57.04%
Androgen receptor binding	+	0.5466	54.66%
Thyroid receptor binding	-	0.5443	54.43%
Glucocorticoid receptor binding	-	0.7361	73.61%
Aromatase binding	-	0.4930	49.30%
PPAR gamma	+	0.6609	66.09%
Honey bee toxicity	-	0.8123	81.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9729	97.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.10%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.96%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.77%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.04%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.91%	97.14%
CHEMBL2535	P11166	Glucose transporter	86.33%	98.75%
CHEMBL2581	P07339	Cathepsin D	84.25%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.18%	91.07%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.66%	93.99%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.26%	82.38%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.78%	94.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.06%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.98%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162847419
• LOTUS: LTS0049240
• wikiData: Q104202288