Drug Information

Drug ID:  NPD239
Drug Name:  Alovudine
Molecular Formula:  C10H13FN2O4
Canonical SMILES:  OC[C@H]1O[C@H](C[C@@H]1F)n1cc(C)c(nc1=O)O
Standard InCHI:  InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
Standard InCHIKey:  UXCAQJAQSWSNPQ-XLPZGREQSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD239

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 0.9494 NPC71339
High Similarity 0.9494 NPC112842
High Similarity 0.9146 NPC163352
High Similarity 0.9146 NPC210456
High Similarity 0.8929 NPC171116
High Similarity 0.8721 NPC327344
High Similarity 0.8523 NPC318166
High Similarity 0.8523 NPC324516
Intermediate Similarity 0.8434 NPC106780
Intermediate Similarity 0.814 NPC89051
Intermediate Similarity 0.814 NPC43246
Intermediate Similarity 0.7831 NPC325902
Intermediate Similarity 0.7778 NPC324390
Intermediate Similarity 0.7692 NPC322594
Intermediate Similarity 0.7692 NPC320249
Intermediate Similarity 0.7527 NPC36985
Intermediate Similarity 0.7527 NPC17892
Intermediate Similarity 0.75 NPC329077
Intermediate Similarity 0.7473 NPC315063
Intermediate Similarity 0.7447 NPC317639
Intermediate Similarity 0.7447 NPC283698
Intermediate Similarity 0.7447 NPC73765
Intermediate Similarity 0.7363 NPC328806
Intermediate Similarity 0.7222 NPC325723
Intermediate Similarity 0.7079 NPC319753
Remote Similarity 0.6739 NPC229249
Remote Similarity 0.6731 NPC329277
Remote Similarity 0.6604 NPC149843
Remote Similarity 0.6604 NPC155087
Remote Similarity 0.6526 NPC62927
Remote Similarity 0.6526 NPC190334
Remote Similarity 0.6514 NPC478024
Remote Similarity 0.618 NPC315806
Remote Similarity 0.6139 NPC329384
Remote Similarity 0.6102 NPC325750
Remote Similarity 0.6078 NPC6166
Remote Similarity 0.6078 NPC226769
Remote Similarity 0.6078 NPC280946
Remote Similarity 0.6019 NPC120887
Remote Similarity 0.6019 NPC90240
Remote Similarity 0.6 NPC328914
Remote Similarity 0.6 NPC315058
Remote Similarity 0.5962 NPC328779
Remote Similarity 0.59 NPC109188
Remote Similarity 0.5854 NPC313962
Remote Similarity 0.5851 NPC316123
Remote Similarity 0.5785 NPC284651
Remote Similarity 0.5652 NPC126186

Drug Structure

External Identifiers

TTD   DNC000177
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   33039
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  244.09
ALogP  -0.8307
MLogP  1.79
XLogP  -0.255
HDA  6
HBD  2
Rotatable Bonds  6
TPSA  82.36
RO5 Violation  0