(1S,2R)-1-(3,5-dichloro-4-methoxyphenyl)propane-1,2-diol

Details

• Internal ID: 6ad579f0-23c0-4c6c-b20c-c12dde7cd273
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: (1S,2R)-1-(3,5-dichloro-4-methoxyphenyl)propane-1,2-diol
• SMILES (Canonical): CC(C(C1=CC(=C(C(=C1)Cl)OC)Cl)O)O
• SMILES (Isomeric): C[C@H]([C@H](C1=CC(=C(C(=C1)Cl)OC)Cl)O)O
• InChI: InChI=1S/C10H12Cl2O3/c1-5(13)9(14)6-3-7(11)10(15-2)8(12)4-6/h3-5,9,13-14H,1-2H3/t5-,9-/m1/s1
• InChI Key: MDZJODGNHBYYAE-MLUIRONXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂Cl₂O₃
• Molecular Weight: 251.10 g/mol
• Exact Mass: 250.0163496 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.00

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.55%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.13%	91.11%
CHEMBL4208	P20618	Proteasome component C5	88.27%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.65%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.51%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.73%	86.92%
CHEMBL2581	P07339	Cathepsin D	84.97%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.72%	90.24%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.28%	92.29%
CHEMBL2885	P07451	Carbonic anhydrase III	82.37%	87.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.08%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.86%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583580
• LOTUS: LTS0079897
• wikiData: Q75064109