Drug Information

Drug ID:  NPD874
Drug Name:  Rimantadine
Molecular Formula:  C12H21N
Canonical SMILES:  CC(C12CC3CC(C2)CC(C1)C3)N
Standard InCHI:  InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
Standard InCHIKey:  UBCHPRBFMUDMNC-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD874

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
Intermediate Similarity 0.7288 NPC53276
Intermediate Similarity 0.7167 NPC469970
Remote Similarity 0.6825 NPC271640
Remote Similarity 0.6727 NPC472828
Remote Similarity 0.661 NPC21781
Remote Similarity 0.6515 NPC110615
Remote Similarity 0.62 NPC15231
Remote Similarity 0.6143 NPC25110
Remote Similarity 0.6047 NPC313882
Remote Similarity 0.6038 NPC181141
Remote Similarity 0.5965 NPC212905
Remote Similarity 0.589 NPC211322
Remote Similarity 0.5814 NPC8576
Remote Similarity 0.58 NPC167301
Remote Similarity 0.5781 NPC477740
Remote Similarity 0.5735 NPC245223
Remote Similarity 0.5735 NPC124384
Remote Similarity 0.5652 NPC473442
Remote Similarity 0.5652 NPC120167
Remote Similarity 0.5634 NPC17770
Remote Similarity 0.5614 NPC472829
Remote Similarity 0.56 NPC473035
Remote Similarity 0.56 NPC12035

Drug Structure

External Identifiers

TTD   DAP001087
DrugBank   DB00478
ChEMBL   CHEMBL959
IUPHAR/BPS  
PharmaGKB   PA164748038
KEGG Drug   D08483
PubChem CID   5071
ChEBI   94440
CAS Number  13392-28-4

Drug Properties

Molecular Weight  179.17
ALogP  -0.8863
MLogP  2.67
XLogP  3.578
HDA  1
HBD  1
Rotatable Bonds  3
TPSA  26.02
RO5 Violation  0