Drug Information

Drug ID:  NPD9379
Drug Name:  Dopamine
Molecular Formula:  C8H11NO2
Canonical SMILES:  NCCc1ccc(c(c1)O)O
Standard InCHI:  "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2"
Standard InCHIKey:  VYFYYTLLBUKUHU-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9379

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 NPC146422
High Similarity 1.0 NPC608431
Intermediate Similarity 0.7241 NPC85276
Intermediate Similarity 0.7241 NPC608236
Remote Similarity 0.6538 NPC170509
Remote Similarity 0.6296 NPC125732
Remote Similarity 0.6296 NPC322228
Remote Similarity 0.6296 NPC109955
Remote Similarity 0.6296 NPC611220
Remote Similarity 0.6207 NPC68055
Remote Similarity 0.6207 NPC327951
Remote Similarity 0.6207 NPC607857
Remote Similarity 0.5862 NPC12278
Remote Similarity 0.5862 NPC602394
Remote Similarity 0.5667 NPC228343
Remote Similarity 0.5667 NPC307696
Remote Similarity 0.5667 NPC565062
Remote Similarity 0.5667 NPC602157
Remote Similarity 0.5625 NPC551007
Remote Similarity 0.5312 NPC284157
Remote Similarity 0.5312 NPC110764
Remote Similarity 0.5312 NPC268032
Remote Similarity 0.5312 NPC527580
Remote Similarity 0.5161 NPC118522
Remote Similarity 0.5161 NPC115627
Remote Similarity 0.5161 NPC169207
Remote Similarity 0.5161 NPC599811
Remote Similarity 0.5161 NPC602688
Remote Similarity 0.5152 NPC481350
Remote Similarity 0.5152 NPC59387
Remote Similarity 0.5152 NPC509225
Remote Similarity 0.5152 NPC581620
Remote Similarity 0.5152 NPC602958

Drug Structure

External Identifiers

TTD   DAP000212
DrugBank   DB00988
ChEMBL   CHEMBL59
IUPHAR/BPS   940
PharmaGKB   PA449396
KEGG Drug  
PubChem CID   681
ChEBI   18243
CAS Number  51-61-6

Drug Properties

Molecular Weight  153.08
ALogP  -1.4033
MLogP  2.01
XLogP  0.57
HDA  1
HBD  3
Rotatable Bonds  5
TPSA  66.48
RO5 Violation  0