Drug Information

Drug ID:  NPD9572
Drug Name:  
Molecular Formula:  C9H12FN3O3
Canonical SMILES:  Oc1nc(=N)ccn1[C@@H]1O[C@@H](C[C@@H]1F)CO
Standard InCHI:  InChI=1S/C9H12FN3O3/c10-6-3-5(4-14)16-8(6)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6-,8+/m0/s1
Standard InCHIKey:  LTDCCBLBAQXNKP-VMHSAVOQSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9572

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 0.9367 NPC229249
High Similarity 0.9024 NPC190334
High Similarity 0.9024 NPC62927
Intermediate Similarity 0.8409 NPC329384
Intermediate Similarity 0.8315 NPC226769
Intermediate Similarity 0.8315 NPC280946
Intermediate Similarity 0.8315 NPC6166
Intermediate Similarity 0.8222 NPC120887
Intermediate Similarity 0.8222 NPC90240
Intermediate Similarity 0.8132 NPC328779
Intermediate Similarity 0.8046 NPC328806
Intermediate Similarity 0.7957 NPC328914
Intermediate Similarity 0.7471 NPC106780
Intermediate Similarity 0.7262 NPC469972
Intermediate Similarity 0.7222 NPC43246
Intermediate Similarity 0.7222 NPC89051
Remote Similarity 0.6989 NPC315063
Remote Similarity 0.6915 NPC324390
Remote Similarity 0.6842 NPC320249
Remote Similarity 0.6842 NPC322594
Remote Similarity 0.6824 NPC315806
Remote Similarity 0.6701 NPC36985
Remote Similarity 0.6701 NPC17892
Remote Similarity 0.6633 NPC283698
Remote Similarity 0.6633 NPC73765
Remote Similarity 0.663 NPC112842
Remote Similarity 0.663 NPC71339
Remote Similarity 0.6545 NPC313813
Remote Similarity 0.6421 NPC163352
Remote Similarity 0.6421 NPC210456
Remote Similarity 0.6289 NPC171116
Remote Similarity 0.6222 NPC329077
Remote Similarity 0.6162 NPC327344
Remote Similarity 0.6154 NPC325902
Remote Similarity 0.604 NPC318166
Remote Similarity 0.604 NPC324516
Remote Similarity 0.6019 NPC329277
Remote Similarity 0.598 NPC317639
Remote Similarity 0.5968 NPC318142
Remote Similarity 0.5909 NPC149843
Remote Similarity 0.5909 NPC155087
Remote Similarity 0.5847 NPC245534
Remote Similarity 0.5729 NPC319753
Remote Similarity 0.5714 NPC325723

Drug Structure

External Identifiers

TTD   DIB006972
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   64990
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  229.09
ALogP  -1.2256
MLogP  1.68
XLogP  0.74
HDA  6
HBD  3
Rotatable Bonds  5
TPSA  89.14
RO5 Violation  0