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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL980
CHEMBL980
Compound Name GUAIFENESIN
ChEMBL Synonyms Robitussin | TIXYLIX CHESTY COUGH | Guaiphenesin | Humabid | Glycerol Guaiacolate | Amonidron | METHPHENOXYDIOL | GLYCERYL GUAIACOLATE | GUAIACOL GLYCERYL ETHER | MUCINEX | FRANOLYN CHESTY | NIROLEX FOR CHESTY COUGH DECONGESTANT | Gecolate | FAMEL | LIQUFRUTA | GUAIFENESIN
Max Phase 4 (Approved)
Trade Names GUAIFENESIN | LIQUFRUTA | Robitussin | Guaiphenesin | TIXYLIX CHESTY COUGH | Amonidron | Glycerol Guaiacolate | FRANOLYN CHESTY | MUCINEX | FAMEL | Gecolate | NIROLEX FOR CHESTY COUGH DECONGESTANT
Molecular Formula C10H14O4

Additional synonyms for CHEMBL980 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1OCC(O)CO
Standard InChI InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8 ...
Download InChI
Standard InChI Key HSRJKNPTNIJEKV-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL980

Molecule Features

CHEMBL980 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Over-The-Counter

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Common ColdD003139EFO:0007214common cold2ClinicalTrials
CoughD003371HP:0012735Cough3ClinicalTrials
SinusitisD012852EFO:0007486sinusitis2ClinicalTrials

Clinical Data

ClinicalTrials.gov GUAIFENESIN
The Cochrane Collaboration GUAIFENESIN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL980. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.999
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.999
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.993
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 0.990
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.976
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.966
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 0.751
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.538
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.406
CHEMBL228 Serotonin transporter Homo sapiens 0.385
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 0.332
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.218
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.212



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.999
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.992
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.986
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.982
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 0.981
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.978
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.897
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.424
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 0.409
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.393
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.339
CHEMBL3056 Androgen Receptor Mus musculus 0.262
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
198.2 198.0892 0.43 5 58.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.53 - .46 .46 1 14 0.72

Structural Alerts

There are no structural alerts for CHEMBL980

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R05 - COUGH AND COLD PREPARATIONS
R05C - EXPECTORANTS, EXCL. COMBINATIONS WITH COUGH SUPPRESSANTS
R05CA - Expectorants
R05CA03 - guaifenesin

ChemSpider ChemSpider:HSRJKNPTNIJEKV-UHFFFAOYSA-N
DailyMed guaifenesin
PubChem SID: 11532912 SID: 144212411 SID: 170464855 SID: 26748064
Wikipedia Guaifenesin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL980



ACToR 12041-73-5 93-14-1
ChEBI 5551
ChemicalBook CB1743199
DrugBank DB00874
DrugCentral 1336
eMolecules 538761
EPA CompTox Dashboard DTXSID5023114
Guide to Pharmacology 7617
Human Metabolome Database HMDB0004998
IBM Patent System 1DA6C5BC8826A93C112341BDDCED3EC7
LINCS LSM-1896
Mcule MCULE-8909929116
MolPort MolPort-001-759-987
Nikkaji J3.936E
NMRShiftDB 20143234
PharmGKB PA449818
PubChem 3516
PubChem: Thomson Pharma 14773055
Selleck Guaifenesin(Guaiphenesin)
SureChEMBL SCHEMBL4321

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HSRJKNPTNIJEKV-UHFFFAOYSA-N spacer
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