Drug Information

Drug ID:  NPD291
Drug Name:  Guaifenesin
Molecular Formula:  C10H14O4
Canonical SMILES:  OCC(COc1ccccc1OC)O
Standard InCHI:  "InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3"
Standard InCHIKey:  HSRJKNPTNIJEKV-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD291

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.5714 NPC194034
Remote Similarity 0.5714 NPC600713
Remote Similarity 0.56 NPC206876
Remote Similarity 0.5455 NPC76849

Drug Structure

External Identifiers

TTD  
DrugBank   DB00874
ChEMBL   CHEMBL980
IUPHAR/BPS   7617
PharmaGKB   PA449818
KEGG Drug   D00337
PubChem CID   0
ChEBI   5551
CAS Number  93-14-1

Drug Properties

Molecular Weight  198.09
ALogP  -1.1537
MLogP  2.12
XLogP  0.527
HDA  2
HBD  2
Rotatable Bonds  8
TPSA  58.92
RO5 Violation  0