Drug Information

Drug ID:  NPD915
Drug Name:  Triclosan
Molecular Formula:  C12H7Cl3O2
Canonical SMILES:  Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl
Standard InCHI:  "InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H"
Standard InCHIKey:  XEFQLINVKFYRCS-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD915

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
High Similarity 1.0 NPC205213
Intermediate Similarity 0.7222 NPC86007
Remote Similarity 0.625 NPC44270
Remote Similarity 0.625 NPC226737
Remote Similarity 0.625 NPC319933
Remote Similarity 0.6098 NPC153580
Remote Similarity 0.6053 NPC167826
Remote Similarity 0.5952 NPC299939
Remote Similarity 0.5952 NPC579349
Remote Similarity 0.5909 NPC518354
Remote Similarity 0.5897 NPC235370
Remote Similarity 0.575 NPC47769
Remote Similarity 0.5556 NPC593605
Remote Similarity 0.5476 NPC24042
Remote Similarity 0.5476 NPC175520
Remote Similarity 0.5476 NPC567220
Remote Similarity 0.5476 NPC581765
Remote Similarity 0.5417 NPC533870
Remote Similarity 0.5417 NPC585940
Remote Similarity 0.5417 NPC600455
Remote Similarity 0.5417 NPC609106
Remote Similarity 0.5349 NPC159866
Remote Similarity 0.5349 NPC97157

Drug Structure

External Identifiers

TTD   DAP001435
DrugBank   DB08604
ChEMBL   CHEMBL849
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D06226
PubChem CID   5564
ChEBI   164200
CAS Number  3380-34-5

Drug Properties

Molecular Weight  287.95
ALogP  1.6185
MLogP  2.23
XLogP  4.009
HDA  0
HBD  1
Rotatable Bonds  6
TPSA  29.46
RO5 Violation  0