Texazone

Details

• Internal ID: 1c052c1a-158c-4b8d-9619-606bb3270f6f
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines
• IUPAC Name: 8-(methylamino)-7-oxophenoxazine-2-carboxylic acid
• InChI: InChI=1S/C14H10N2O4/c1-15-8-5-10-13(6-11(8)17)20-12-3-2-7(14(18)19)4-9(12)16-10/h2-6,15H,1H3,(H,18,19)
• InChI Key: ATNNDPCZMYLOOB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀N₂O₄
• Molecular Weight: 270.24 g/mol
• Exact Mass: 270.06405680 g/mol
• Topological Polar Surface Area (TPSA): 88.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 87081-53-6
• 2-(N-Methylamino)-3H-phenoxazin-3-one-8-carboxylic acid
• 3H-Phenoxazine-8-carboxylic acid, 2-(methylamino)-3-oxo-
• DTXSID00236120
• CHEBI:197442
• 2-(methylamino)-3-oxo-3H-phenoxazine-8-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8952	89.52%
Caco-2	-	0.5864	58.64%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4128	41.28%
OATP2B1 inhibitior	-	0.7204	72.04%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.4669	46.69%
P-glycoprotein inhibitior	-	0.9080	90.80%
P-glycoprotein substrate	-	0.7726	77.26%
CYP3A4 substrate	-	0.5831	58.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8729	87.29%
CYP3A4 inhibition	-	0.8936	89.36%
CYP2C9 inhibition	-	0.6514	65.14%
CYP2C19 inhibition	-	0.6590	65.90%
CYP2D6 inhibition	-	0.8507	85.07%
CYP1A2 inhibition	+	0.7749	77.49%
CYP2C8 inhibition	+	0.6642	66.42%
CYP inhibitory promiscuity	-	0.7106	71.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6462	64.62%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.8198	81.98%
Skin irritation	-	0.8173	81.73%
Skin corrosion	-	0.9574	95.74%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7672	76.72%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.6692	66.92%
skin sensitisation	-	0.9195	91.95%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5900	59.00%
Acute Oral Toxicity (c)	III	0.5609	56.09%
Estrogen receptor binding	+	0.7283	72.83%
Androgen receptor binding	+	0.6967	69.67%
Thyroid receptor binding	-	0.5985	59.85%
Glucocorticoid receptor binding	+	0.7748	77.48%
Aromatase binding	+	0.7274	72.74%
PPAR gamma	+	0.6391	63.91%
Honey bee toxicity	-	0.9143	91.43%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.5085	50.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	99.48%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	98.37%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.65%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.21%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	91.56%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.26%	89.34%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	90.82%	89.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.91%	90.71%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.98%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.84%	95.56%
CHEMBL1811	P34995	Prostanoid EP1 receptor	85.05%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.49%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.10%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.65%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135866
• LOTUS: LTS0014550
• wikiData: Q83118036