Drug Information

Drug ID:  NPD9086
Drug Name:  Temozolomide
Molecular Formula:  C6H6N6O2
Canonical SMILES:  NC(=O)c1ncn2c1nnn(c2=O)C
Standard InCHI:  InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)
Standard InCHIKey:  BPEGJWRSRHCHSN-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9086

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
High Similarity 0.8899 NPC47936
High Similarity 0.8739 NPC256849
High Similarity 0.8596 NPC278549
High Similarity 0.8545 NPC75131
Intermediate Similarity 0.8448 NPC252603
Intermediate Similarity 0.8421 NPC148385
Intermediate Similarity 0.8246 NPC303899
Intermediate Similarity 0.8174 NPC199790
Intermediate Similarity 0.8017 NPC109322
Intermediate Similarity 0.7951 NPC180493
Intermediate Similarity 0.7899 NPC158847
Intermediate Similarity 0.7328 NPC476099
Intermediate Similarity 0.7304 NPC476561
Intermediate Similarity 0.7265 NPC119133
Intermediate Similarity 0.7049 NPC41958
Intermediate Similarity 0.7007 NPC76544
Intermediate Similarity 0.7007 NPC167285
Intermediate Similarity 0.7007 NPC226184
Remote Similarity 0.6949 NPC10466
Remote Similarity 0.6891 NPC476562
Remote Similarity 0.6712 NPC321052
Remote Similarity 0.6639 NPC174114
Remote Similarity 0.6639 NPC87981
Remote Similarity 0.6475 NPC476564
Remote Similarity 0.641 NPC51000
Remote Similarity 0.6393 NPC59314
Remote Similarity 0.6351 NPC326694
Remote Similarity 0.6148 NPC293163
Remote Similarity 0.6131 NPC144223
Remote Similarity 0.6094 NPC312187
Remote Similarity 0.6094 NPC4837
Remote Similarity 0.609 NPC327579
Remote Similarity 0.608 NPC18335
Remote Similarity 0.6048 NPC273327
Remote Similarity 0.6 NPC246193
Remote Similarity 0.5903 NPC320818
Remote Similarity 0.587 NPC248007
Remote Similarity 0.5854 NPC320256
Remote Similarity 0.584 NPC326248
Remote Similarity 0.584 NPC187191
Remote Similarity 0.5775 NPC104011
Remote Similarity 0.5714 NPC313547
Remote Similarity 0.5691 NPC9639
Remote Similarity 0.5652 NPC139776
Remote Similarity 0.5625 NPC470138

Drug Structure

External Identifiers

TTD   DAP000987
DrugBank   DB00853
ChEMBL   CHEMBL810
IUPHAR/BPS   7301
PharmaGKB   PA451609
KEGG Drug   D06067
PubChem CID   5394
ChEBI   72564
CAS Number  85622-93-1

Drug Properties

Molecular Weight  194.06
ALogP  -0.7394
MLogP  1.24
XLogP  -1.943
HDA  8
HBD  1
Rotatable Bonds  3
TPSA  105.94
RO5 Violation  0