Halxazone

Details

• Internal ID: 2889ca28-3217-4908-b8cb-7e19b42f661f
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines
• IUPAC Name: 8-(hydroxymethyl)-1-methoxyphenoxazin-3-one
• SMILES (Canonical): COC1=CC(=O)C=C2C1=NC3=C(O2)C=CC(=C3)CO
• SMILES (Isomeric): COC1=CC(=O)C=C2C1=NC3=C(O2)C=CC(=C3)CO
• InChI: InChI=1S/C14H11NO4/c1-18-12-5-9(17)6-13-14(12)15-10-4-8(7-16)2-3-11(10)19-13/h2-6,16H,7H2,1H3
• InChI Key: KLCVQEAOBBHOHH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₄
• Molecular Weight: 257.24 g/mol
• Exact Mass: 257.06880783 g/mol
• Topological Polar Surface Area (TPSA): 68.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• SCHEMBL17866889
• 8-(hydroxymethyl)-1-methoxyphenoxazin-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	-	0.7633	76.33%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6784	67.84%
OATP2B1 inhibitior	-	0.8641	86.41%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.9729	97.29%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7734	77.34%
P-glycoprotein inhibitior	-	0.8020	80.20%
P-glycoprotein substrate	-	0.7877	78.77%
CYP3A4 substrate	+	0.5096	50.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8302	83.02%
CYP3A4 inhibition	+	0.6241	62.41%
CYP2C9 inhibition	-	0.8023	80.23%
CYP2C19 inhibition	+	0.5443	54.43%
CYP2D6 inhibition	-	0.8737	87.37%
CYP1A2 inhibition	+	0.8058	80.58%
CYP2C8 inhibition	+	0.6477	64.77%
CYP inhibitory promiscuity	+	0.5774	57.74%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.6955	69.55%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.7387	73.87%
Skin irritation	-	0.7882	78.82%
Skin corrosion	-	0.9726	97.26%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6269	62.69%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.8682	86.82%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6633	66.33%
Acute Oral Toxicity (c)	III	0.7308	73.08%
Estrogen receptor binding	+	0.8665	86.65%
Androgen receptor binding	+	0.8426	84.26%
Thyroid receptor binding	-	0.7020	70.20%
Glucocorticoid receptor binding	+	0.8324	83.24%
Aromatase binding	+	0.8445	84.45%
PPAR gamma	+	0.7799	77.99%
Honey bee toxicity	-	0.8663	86.63%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5949	59.49%
Fish aquatic toxicity	-	0.9348	93.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.93%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.28%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.83%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.22%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.51%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.05%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	88.30%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.31%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.14%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.17%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.25%	92.62%
CHEMBL5747	Q92793	CREB-binding protein	82.85%	95.12%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9878307
• LOTUS: LTS0011745
• wikiData: Q77280856