Drug Information

Drug ID:  NPD9602
Drug Name:  Cytarabine Hydrochloride
Molecular Formula:  C9H13N3O5.ClH
Canonical SMILES:  OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(=N)nc1O.Cl
Standard InCHI:  InChI=1S/C9H13N3O5.ClH/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H/t4-,6-,7+,8-;/m1./s1
Standard InCHIKey:  KCURWTAZOZXKSJ-JBMRGDGGSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9602

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 1.0 NPC190334
High Similarity 1.0 NPC62927
High Similarity 0.9625 NPC229249
High Similarity 0.9195 NPC280946
High Similarity 0.9195 NPC226769
High Similarity 0.9195 NPC6166
High Similarity 0.9091 NPC90240
High Similarity 0.9091 NPC120887
High Similarity 0.8989 NPC328779
High Similarity 0.8941 NPC328806
High Similarity 0.8791 NPC328914
High Similarity 0.8652 NPC329384
Intermediate Similarity 0.8068 NPC43246
Intermediate Similarity 0.8068 NPC89051
Intermediate Similarity 0.7802 NPC315063
Intermediate Similarity 0.7727 NPC106780
Intermediate Similarity 0.7711 NPC315806
Intermediate Similarity 0.7474 NPC36985
Intermediate Similarity 0.7474 NPC17892
Intermediate Similarity 0.7396 NPC283698
Intermediate Similarity 0.7396 NPC73765
Intermediate Similarity 0.7222 NPC313813
Intermediate Similarity 0.7204 NPC163352
Intermediate Similarity 0.7204 NPC210456
Intermediate Similarity 0.7158 NPC324390
Intermediate Similarity 0.7083 NPC320249
Intermediate Similarity 0.7083 NPC322594
Intermediate Similarity 0.7045 NPC329077
Remote Similarity 0.6932 NPC469972
Remote Similarity 0.6882 NPC71339
Remote Similarity 0.6882 NPC112842
Remote Similarity 0.67 NPC317639
Remote Similarity 0.6698 NPC329277
Remote Similarity 0.6574 NPC149843
Remote Similarity 0.6574 NPC155087
Remote Similarity 0.6557 NPC318142
Remote Similarity 0.6531 NPC171116
Remote Similarity 0.6413 NPC325902
Remote Similarity 0.64 NPC327344
Remote Similarity 0.6275 NPC318166
Remote Similarity 0.6275 NPC324516
Remote Similarity 0.605 NPC245534
Remote Similarity 0.5984 NPC315058
Remote Similarity 0.5979 NPC319753
Remote Similarity 0.596 NPC325723
Remote Similarity 0.5909 NPC314398
Remote Similarity 0.5909 NPC239705
Remote Similarity 0.5909 NPC314413
Remote Similarity 0.5856 NPC322449
Remote Similarity 0.5856 NPC62845
Remote Similarity 0.5856 NPC166242
Remote Similarity 0.5856 NPC189854
Remote Similarity 0.5856 NPC92874
Remote Similarity 0.584 NPC313962
Remote Similarity 0.5804 NPC10897
Remote Similarity 0.5804 NPC325900
Remote Similarity 0.5778 NPC316445
Remote Similarity 0.5772 NPC284651
Remote Similarity 0.5714 NPC293551
Remote Similarity 0.5692 NPC320818
Remote Similarity 0.566 NPC216278
Remote Similarity 0.5659 NPC319221
Remote Similarity 0.5657 NPC242077
Remote Similarity 0.5641 NPC478024

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  243.09
ALogP  -2.3883
MLogP  1.57
XLogP  -0.606
HDA  8
HBD  5
Rotatable Bonds  6
TPSA  129.6
RO5 Violation  0