(2Z)-2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol

Details

• Internal ID: c79fab71-7e3a-48f5-ba31-ae98a597ae83
• Taxonomy: Organoheterocyclic compounds > Azoles > Oxazoles
• IUPAC Name: (2Z)-2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol
• SMILES (Canonical): CC(C(=CC1=COC=N1)CO)O
• SMILES (Isomeric): CC(/C(=C\C1=COC=N1)/CO)O
• InChI: InChI=1S/C8H11NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2,4-6,10-11H,3H2,1H3/b7-2-
• InChI Key: FOPIAQFUIMUKPU-UQCOIBPSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₁NO₃
• Molecular Weight: 169.18 g/mol
• Exact Mass: 169.07389321 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: -0.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	91.97%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.94%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.05%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	81.40%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.04%	90.08%
CHEMBL2885	P07451	Carbonic anhydrase III	80.58%	87.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.37%	93.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.00%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10352094
• LOTUS: LTS0075778
• wikiData: Q77513158