Xanthiazone

Details

• Internal ID: bff7e10b-4fc6-4a40-aaba-297857664613
• Taxonomy: Organoheterocyclic compounds > Benzothiazines
• IUPAC Name: 7-(hydroxymethyl)-8,8-dimethyl-4H-1,4-benzothiazine-3,5-dione
• InChI: InChI=1S/C11H13NO3S/c1-11(2)6(4-13)3-7(14)9-10(11)16-5-8(15)12-9/h3,13H,4-5H2,1-2H3,(H,12,15)
• InChI Key: DNLBWKAXMIGTSS-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₃S
• Molecular Weight: 239.29 g/mol
• Exact Mass: 239.06161445 g/mol
• Topological Polar Surface Area (TPSA): 91.70 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.59
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 212701-97-8
• 7-(hydroxymethyl)-8,8-dimethyl-4H-1,4-benzothiazine-3,5-dione
• MLS000574881
• orb1684155
• CHEMBL1350218
• HMS2205K20
• HMS3345L11
• MFCD28336941
• AKOS040760758
• FS-7010
• DA-59169
• PD117819
• SMR000156270
• HY-107232
• CS-0027720

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9759	97.59%
Caco-2	+	0.5199	51.99%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7149	71.49%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.9267	92.67%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8277	82.77%
P-glycoprotein inhibitior	-	0.9606	96.06%
P-glycoprotein substrate	-	0.9223	92.23%
CYP3A4 substrate	-	0.5274	52.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9024	90.24%
CYP3A4 inhibition	-	0.7885	78.85%
CYP2C9 inhibition	-	0.7047	70.47%
CYP2C19 inhibition	-	0.5907	59.07%
CYP2D6 inhibition	-	0.8680	86.80%
CYP1A2 inhibition	-	0.6975	69.75%
CYP2C8 inhibition	-	0.9612	96.12%
CYP inhibitory promiscuity	+	0.5149	51.49%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5773	57.73%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.6380	63.80%
Skin irritation	-	0.7489	74.89%
Skin corrosion	-	0.9097	90.97%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7459	74.59%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.8149	81.49%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4761	47.61%
Acute Oral Toxicity (c)	III	0.5981	59.81%
Estrogen receptor binding	+	0.6642	66.42%
Androgen receptor binding	+	0.5602	56.02%
Thyroid receptor binding	-	0.7372	73.72%
Glucocorticoid receptor binding	-	0.6185	61.85%
Aromatase binding	-	0.6933	69.33%
PPAR gamma	+	0.6307	63.07%
Honey bee toxicity	-	0.9360	93.60%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.5165	51.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.94%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.14%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.57%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.02%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.98%	93.99%
CHEMBL4208	P20618	Proteasome component C5	83.20%	90.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.84%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.70%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.61%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.30%	99.23%

Plants that contains it

• Xanthium strumarium

Cross-Links

• PubChem: 15945057
• NPASS: NPC55732
• LOTUS: LTS0145462
• wikiData: Q104985604