Leptothiazinone A

Details

• Internal ID: a8120885-0d8d-41f4-a650-60fe7b187df1
• Taxonomy: Organoheterocyclic compounds > Benzothiazines
• IUPAC Name: 5-hydroxy-7-(2-hydroxyethyl)-4H-1,4-benzothiazin-3-one
• InChI: InChI=1S/C10H11NO3S/c12-2-1-6-3-7(13)10-8(4-6)15-5-9(14)11-10/h3-4,12-13H,1-2,5H2,(H,11,14)
• InChI Key: IWEKZEVSQBHYNG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₃S
• Molecular Weight: 225.27 g/mol
• Exact Mass: 225.04596439 g/mol
• Topological Polar Surface Area (TPSA): 94.90 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9765	97.65%
Caco-2	+	0.5632	56.32%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8085	80.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9136	91.36%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8202	82.02%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.8734	87.34%
CYP3A4 substrate	-	0.5316	53.16%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.7375	73.75%
CYP3A4 inhibition	-	0.7907	79.07%
CYP2C9 inhibition	-	0.6716	67.16%
CYP2C19 inhibition	+	0.6632	66.32%
CYP2D6 inhibition	-	0.7608	76.08%
CYP1A2 inhibition	+	0.7041	70.41%
CYP2C8 inhibition	-	0.8905	89.05%
CYP inhibitory promiscuity	-	0.5201	52.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6860	68.60%
Eye corrosion	-	0.9871	98.71%
Eye irritation	+	0.8914	89.14%
Skin irritation	-	0.7985	79.85%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5692	56.92%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8295	82.95%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6509	65.09%
Acute Oral Toxicity (c)	III	0.6954	69.54%
Estrogen receptor binding	+	0.5428	54.28%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5636	56.36%
Glucocorticoid receptor binding	-	0.5277	52.77%
Aromatase binding	-	0.5125	51.25%
PPAR gamma	+	0.9145	91.45%
Honey bee toxicity	-	0.9142	91.42%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.8965	89.65%

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	97.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.64%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.24%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	88.97%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.94%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.17%	90.71%
CHEMBL4208	P20618	Proteasome component C5	83.74%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.45%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.22%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683977
• LOTUS: LTS0224538
• wikiData: Q105121545