Drug Information

Drug ID:  NPD205
Drug Name:  Stavudine
Molecular Formula:  C10H12N2O4
Canonical SMILES:  OC[C@@H]1C=C[C@@H](O1)n1cc(C)c(nc1=O)O
Standard InCHI:  InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
Standard InCHIKey:  XNKLLVCARDGLGL-JGVFFNPUSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD205

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 0.7111 NPC112842
Intermediate Similarity 0.7111 NPC71339
Remote Similarity 0.6882 NPC163352
Remote Similarity 0.6882 NPC210456
Remote Similarity 0.6737 NPC171116
Remote Similarity 0.663 NPC106780
Remote Similarity 0.6598 NPC327344
Remote Similarity 0.6465 NPC324516
Remote Similarity 0.6465 NPC318166
Remote Similarity 0.6421 NPC89051
Remote Similarity 0.6421 NPC43246
Remote Similarity 0.6216 NPC478024
Remote Similarity 0.6162 NPC324390
Remote Similarity 0.61 NPC322594
Remote Similarity 0.61 NPC320249
Remote Similarity 0.6 NPC235311
Remote Similarity 0.6 NPC253468
Remote Similarity 0.598 NPC17892
Remote Similarity 0.598 NPC36985
Remote Similarity 0.5922 NPC73765
Remote Similarity 0.5922 NPC283698
Remote Similarity 0.59 NPC315063
Remote Similarity 0.5865 NPC189764
Remote Similarity 0.5865 NPC233273
Remote Similarity 0.5865 NPC50902
Remote Similarity 0.5865 NPC205546
Remote Similarity 0.5862 NPC315141
Remote Similarity 0.5862 NPC129995
Remote Similarity 0.5851 NPC316123
Remote Similarity 0.5824 NPC326126
Remote Similarity 0.5806 NPC263266
Remote Similarity 0.5747 NPC273600
Remote Similarity 0.5745 NPC325902
Remote Similarity 0.5738 NPC315058
Remote Similarity 0.5714 NPC150505
Remote Similarity 0.5714 NPC74617
Remote Similarity 0.5667 NPC245534
Remote Similarity 0.5652 NPC314678
Remote Similarity 0.5644 NPC328806
Remote Similarity 0.5619 NPC317639
Remote Similarity 0.5607 NPC52820
Remote Similarity 0.56 NPC313962

Drug Structure

External Identifiers

TTD   DAP000172
DrugBank   DB00649
ChEMBL   CHEMBL991
IUPHAR/BPS  
PharmaGKB   PA451494
KEGG Drug   D00445
PubChem CID   18283
ChEBI   63581
CAS Number  3056-17-5

Drug Properties

Molecular Weight  224.08
ALogP  -0.5042
MLogP  1.9
XLogP  -0.383
HDA  6
HBD  2
Rotatable Bonds  5
TPSA  82.36
RO5 Violation  0