Drug Information

Drug ID:  NPD9377
Drug Name:  Dopamine Hydrochloride
Molecular Formula:  C8H11NO2.ClH
Canonical SMILES:  NCCc1ccc(c(c1)O)O.Cl
Standard InCHI:  "InChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H"
Standard InCHIKey:  CTENFNNZBMHDDG-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9377

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 0.9583 NPC146422
High Similarity 0.9583 NPC608431
Intermediate Similarity 0.7 NPC85276
Intermediate Similarity 0.7 NPC608236
Remote Similarity 0.6296 NPC170509
Remote Similarity 0.6071 NPC125732
Remote Similarity 0.6071 NPC322228
Remote Similarity 0.6071 NPC109955
Remote Similarity 0.6071 NPC611220
Remote Similarity 0.6 NPC68055
Remote Similarity 0.6 NPC327951
Remote Similarity 0.6 NPC607857
Remote Similarity 0.5667 NPC12278
Remote Similarity 0.5667 NPC602394
Remote Similarity 0.5484 NPC228343
Remote Similarity 0.5484 NPC307696
Remote Similarity 0.5484 NPC565062
Remote Similarity 0.5484 NPC602157
Remote Similarity 0.5455 NPC481350
Remote Similarity 0.5455 NPC59387
Remote Similarity 0.5455 NPC509225
Remote Similarity 0.5455 NPC551007
Remote Similarity 0.5152 NPC284157
Remote Similarity 0.5152 NPC110764
Remote Similarity 0.5152 NPC268032
Remote Similarity 0.5152 NPC527580

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

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