Drug Information

Drug ID:  NPD374
Drug Name:  Guanadrel
Molecular Formula:  C10H19N3O2
Canonical SMILES:  NC(=N)NCC1COC2(O1)CCCCC2
Standard InCHI:  InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)
Standard InCHIKey:  HPBNRIOWIXYZFK-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD374

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6329 NPC474467
Remote Similarity 0.6145 NPC100204
Remote Similarity 0.6145 NPC83248
Remote Similarity 0.604 NPC121479
Remote Similarity 0.604 NPC57436
Remote Similarity 0.593 NPC165119
Remote Similarity 0.5765 NPC70574
Remote Similarity 0.5758 NPC239705
Remote Similarity 0.5758 NPC314398
Remote Similarity 0.5758 NPC314413
Remote Similarity 0.57 NPC189854
Remote Similarity 0.57 NPC62845
Remote Similarity 0.57 NPC322449
Remote Similarity 0.57 NPC92874
Remote Similarity 0.57 NPC166242
Remote Similarity 0.5667 NPC306838
Remote Similarity 0.5647 NPC98750
Remote Similarity 0.5644 NPC325900
Remote Similarity 0.5644 NPC10897
Remote Similarity 0.5632 NPC271772
Remote Similarity 0.5632 NPC36927

Drug Structure

External Identifiers

TTD   DAP000059
DrugBank   DB00226
ChEMBL   CHEMBL1037
IUPHAR/BPS   7193
PharmaGKB   PA164745308
KEGG Drug   D00607
PubChem CID   68552
ChEBI   5555
CAS Number  40580-59-4

Drug Properties

Molecular Weight  213.15
ALogP  -2.2249
MLogP  2.01
XLogP  1.223
HDA  5
HBD  3
Rotatable Bonds  4
TPSA  80.36
RO5 Violation  0