Drug Information

Drug ID:  NPD9550
Drug Name:  Tipiracil Hydrochloride
Molecular Formula:  C9H11ClN4O2.ClH
Canonical SMILES:  Oc1nc(CN2CCCC2=N)c(c(n1)O)Cl.Cl
Standard InCHI:  InChI=1S/C9H11ClN4O2.ClH/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11;/h11H,1-4H2,(H2,12,13,15,16);1H
Standard InCHIKey:  KGHYQYACJRXCAT-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9550

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 0.7239 NPC248627
Remote Similarity 0.6389 NPC139776
Remote Similarity 0.6267 NPC287876
Remote Similarity 0.6259 NPC248007
Remote Similarity 0.6242 NPC260919
Remote Similarity 0.6233 NPC5707
Remote Similarity 0.62 NPC14330
Remote Similarity 0.6196 NPC118135
Remote Similarity 0.6196 NPC314440
Remote Similarity 0.6014 NPC476564
Remote Similarity 0.5989 NPC208751
Remote Similarity 0.5988 NPC52238
Remote Similarity 0.5987 NPC62151
Remote Similarity 0.5974 NPC57279
Remote Similarity 0.5952 NPC54320
Remote Similarity 0.5952 NPC313754
Remote Similarity 0.5952 NPC311197
Remote Similarity 0.5948 NPC246193
Remote Similarity 0.5938 NPC314152
Remote Similarity 0.5924 NPC314646
Remote Similarity 0.5887 NPC27699
Remote Similarity 0.5886 NPC33996
Remote Similarity 0.587 NPC75844
Remote Similarity 0.587 NPC476561
Remote Similarity 0.5857 NPC163105
Remote Similarity 0.5813 NPC161659
Remote Similarity 0.5813 NPC209525
Remote Similarity 0.5813 NPC317821
Remote Similarity 0.5793 NPC269827
Remote Similarity 0.5786 NPC476562
Remote Similarity 0.5784 NPC472289
Remote Similarity 0.5783 NPC150853
Remote Similarity 0.575 NPC129756
Remote Similarity 0.5739 NPC278874
Remote Similarity 0.5732 NPC164665
Remote Similarity 0.5714 NPC261595
Remote Similarity 0.5714 NPC477891
Remote Similarity 0.5694 NPC329046
Remote Similarity 0.5694 NPC312187
Remote Similarity 0.5694 NPC4837
Remote Similarity 0.569 NPC224632
Remote Similarity 0.5685 NPC327613
Remote Similarity 0.5682 NPC324033
Remote Similarity 0.5682 NPC321458
Remote Similarity 0.5674 NPC105758
Remote Similarity 0.5674 NPC476686
Remote Similarity 0.5674 NPC476688
Remote Similarity 0.5671 NPC107374
Remote Similarity 0.5671 NPC156461
Remote Similarity 0.5671 NPC21448
Remote Similarity 0.5644 NPC229974
Remote Similarity 0.5642 NPC208060
Remote Similarity 0.5641 NPC104011
Remote Similarity 0.5636 NPC189068
Remote Similarity 0.5618 NPC222174
Remote Similarity 0.5618 NPC164664
Remote Similarity 0.5602 NPC309832
Remote Similarity 0.5602 NPC219313

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  242.06
ALogP  -0.8829
MLogP  1.68
XLogP  0.537
HDA  4
HBD  3
Rotatable Bonds  5
TPSA  93.33
RO5 Violation  0