Pulicatin E

Details

• Internal ID: 19163ba3-1174-4cb7-9564-e60fdc6ed884
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 2,4,5-trisubstituted thiazoles
• IUPAC Name: 2-(2-hydroxyphenyl)-5-methyl-1,3-thiazole-4-carboxamide
• InChI: InChI=1S/C11H10N2O2S/c1-6-9(10(12)15)13-11(16-6)7-4-2-3-5-8(7)14/h2-5,14H,1H3,(H2,12,15)
• InChI Key: GTAOOSULSMGNGC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀N₂O₂S
• Molecular Weight: 234.28 g/mol
• Exact Mass: 234.04629874 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.92
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• SCHEMBL12469453
• CHEBI:70588
• Q27138920

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	-	0.6726	67.26%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8446	84.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9561	95.61%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5523	55.23%
P-glycoprotein inhibitior	-	0.9300	93.00%
P-glycoprotein substrate	-	0.8981	89.81%
CYP3A4 substrate	-	0.5635	56.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9036	90.36%
CYP3A4 inhibition	-	0.8239	82.39%
CYP2C9 inhibition	-	0.7252	72.52%
CYP2C19 inhibition	+	0.5119	51.19%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	+	0.7794	77.94%
CYP2C8 inhibition	-	0.6324	63.24%
CYP inhibitory promiscuity	-	0.5370	53.70%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.7611	76.11%
Carcinogenicity (trinary)	Non-required	0.6479	64.79%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.7643	76.43%
Skin irritation	-	0.8336	83.36%
Skin corrosion	-	0.9442	94.42%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7063	70.63%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.7677	76.77%
skin sensitisation	-	0.8611	86.11%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5860	58.60%
Acute Oral Toxicity (c)	III	0.5987	59.87%
Estrogen receptor binding	+	0.7774	77.74%
Androgen receptor binding	+	0.6086	60.86%
Thyroid receptor binding	-	0.5892	58.92%
Glucocorticoid receptor binding	+	0.8512	85.12%
Aromatase binding	+	0.7185	71.85%
PPAR gamma	+	0.5985	59.85%
Honey bee toxicity	-	0.9706	97.06%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.5628	56.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	93.96%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.47%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.89%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.11%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.87%	99.15%
CHEMBL2581	P07339	Cathepsin D	88.91%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.70%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.12%	86.33%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.63%	91.79%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	83.59%	96.47%
CHEMBL1951	P21397	Monoamine oxidase A	83.12%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.67%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.47%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	81.80%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.08%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.25%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136020621
• LOTUS: LTS0111037
• wikiData: Q27138920