Colletotricole A

Details

• Internal ID: b05aeff1-3851-440d-a251-4de2c91b3d96
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 4,5-disubstituted thiazoles
• IUPAC Name: 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-hydroxypropanoate
• InChI: InChI=1S/C9H13NO3S/c1-6-8(14-5-10-6)3-4-13-9(12)7(2)11/h5,7,11H,3-4H2,1-2H3
• InChI Key: ZGLNVJQLWXTZJO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃NO₃S
• Molecular Weight: 215.27 g/mol
• Exact Mass: 215.06161445 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 2-(4-methylthiazol-5-yl)-ethyl 2-hydroxypropanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9572	95.72%
Caco-2	-	0.6550	65.50%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8354	83.54%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9438	94.38%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8304	83.04%
P-glycoprotein inhibitior	-	0.9803	98.03%
P-glycoprotein substrate	-	0.9336	93.36%
CYP3A4 substrate	-	0.5153	51.53%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.8941	89.41%
CYP2C9 inhibition	+	0.5096	50.96%
CYP2C19 inhibition	+	0.5194	51.94%
CYP2D6 inhibition	-	0.8760	87.60%
CYP1A2 inhibition	+	0.6128	61.28%
CYP2C8 inhibition	-	0.8845	88.45%
CYP inhibitory promiscuity	+	0.5630	56.30%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6157	61.57%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.8604	86.04%
Skin irritation	-	0.7528	75.28%
Skin corrosion	-	0.9172	91.72%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6468	64.68%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7928	79.28%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8485	84.85%
Acute Oral Toxicity (c)	III	0.5543	55.43%
Estrogen receptor binding	-	0.8372	83.72%
Androgen receptor binding	-	0.5553	55.53%
Thyroid receptor binding	-	0.6627	66.27%
Glucocorticoid receptor binding	-	0.5663	56.63%
Aromatase binding	-	0.6621	66.21%
PPAR gamma	-	0.5240	52.40%
Honey bee toxicity	-	0.9682	96.82%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.9150	91.50%
Fish aquatic toxicity	-	0.4756	47.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.84%	96.09%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	91.66%	92.95%
CHEMBL3401	O75469	Pregnane X receptor	90.22%	94.73%
CHEMBL2885	P07451	Carbonic anhydrase III	90.15%	87.45%
CHEMBL2581	P07339	Cathepsin D	87.80%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.69%	89.34%
CHEMBL4208	P20618	Proteasome component C5	85.09%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.50%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.47%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.20%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.94%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.21%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.94%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.23%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137552831
• LOTUS: LTS0006122
• wikiData: Q104202377