Drug Information

Drug ID:  NPD9600
Drug Name:  Zalcitabine
Molecular Formula:  C9H13N3O3
Canonical SMILES:  Oc1nc(=N)ccn1[C@H]1CC[C@H](O1)CO
Standard InCHI:  InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
Standard InCHIKey:  WREGKURFCTUGRC-POYBYMJQSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9600

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 0.961 NPC229249
High Similarity 0.925 NPC190334
High Similarity 0.925 NPC62927
High Similarity 0.8605 NPC329384
High Similarity 0.8506 NPC6166
High Similarity 0.8506 NPC280946
High Similarity 0.8506 NPC226769
Intermediate Similarity 0.8409 NPC90240
Intermediate Similarity 0.8409 NPC120887
Intermediate Similarity 0.8315 NPC328779
Intermediate Similarity 0.8235 NPC328806
Intermediate Similarity 0.8132 NPC328914
Intermediate Similarity 0.7647 NPC106780
Intermediate Similarity 0.7439 NPC469972
Intermediate Similarity 0.7386 NPC89051
Intermediate Similarity 0.7386 NPC43246
Intermediate Similarity 0.7143 NPC315063
Intermediate Similarity 0.7065 NPC324390
Remote Similarity 0.6989 NPC322594
Remote Similarity 0.6989 NPC320249
Remote Similarity 0.6988 NPC315806
Remote Similarity 0.6842 NPC17892
Remote Similarity 0.6842 NPC36985
Remote Similarity 0.6778 NPC112842
Remote Similarity 0.6778 NPC71339
Remote Similarity 0.6771 NPC283698
Remote Similarity 0.6771 NPC73765
Remote Similarity 0.6667 NPC313813
Remote Similarity 0.6559 NPC210456
Remote Similarity 0.6559 NPC163352
Remote Similarity 0.6421 NPC171116
Remote Similarity 0.6364 NPC329077
Remote Similarity 0.6292 NPC325902
Remote Similarity 0.6289 NPC327344
Remote Similarity 0.6162 NPC324516
Remote Similarity 0.6162 NPC318166
Remote Similarity 0.6132 NPC329277
Remote Similarity 0.61 NPC317639
Remote Similarity 0.6066 NPC318142
Remote Similarity 0.6019 NPC149843
Remote Similarity 0.6019 NPC155087
Remote Similarity 0.5948 NPC245534
Remote Similarity 0.5851 NPC319753
Remote Similarity 0.5833 NPC325723
Remote Similarity 0.5714 NPC212436

Drug Structure

External Identifiers

TTD   DNC000527; DNC000556; DAP000703
DrugBank   DB00943
ChEMBL   CHEMBL853
IUPHAR/BPS   4828
PharmaGKB   PA451950
KEGG Drug   D00412
PubChem CID   24066
ChEBI   10101
CAS Number  7481-89-2

Drug Properties

Molecular Weight  211.10
ALogP  -1.9429
MLogP  1.79
XLogP  0.596
HDA  6
HBD  3
Rotatable Bonds  4
TPSA  89.14
RO5 Violation  0