Drug Information

Drug ID:  NPD9022
Drug Name:  Afegostat Tartrate
Molecular Formula:  C6H13NO3.C4H6O6
Canonical SMILES:  OC(C(C(=O)O)O)C(=O)O.OC[C@H]1CNC[C@H]([C@@H]1O)O
Standard InCHI:  InChI=1S/C6H13NO3.C4H6O6/c8-3-4-1-7-2-5(9)6(4)10;5-1(3(7)8)2(6)4(9)10/h4-10H,1-3H2;1-2,5-6H,(H,7,8)(H,9,10)/t4-,5-,6-;/m1./s1
Standard InCHIKey:  ULBPPCHRAVUQMC-RWOHWRPJSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9022

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 0.8333 NPC193593
Intermediate Similarity 0.8333 NPC143809
Intermediate Similarity 0.8333 NPC76726
Intermediate Similarity 0.8333 NPC290106
Intermediate Similarity 0.8167 NPC204709
Intermediate Similarity 0.7937 NPC2432
Intermediate Similarity 0.7937 NPC150680
Intermediate Similarity 0.7937 NPC22774
Intermediate Similarity 0.7937 NPC306462
Intermediate Similarity 0.7937 NPC218150
Intermediate Similarity 0.7937 NPC69669
Intermediate Similarity 0.7846 NPC315980
Intermediate Similarity 0.7705 NPC311668
Intermediate Similarity 0.7705 NPC65832
Intermediate Similarity 0.7705 NPC10262
Intermediate Similarity 0.7692 NPC471892
Intermediate Similarity 0.7692 NPC223386
Intermediate Similarity 0.7692 NPC142290
Intermediate Similarity 0.7692 NPC471780
Intermediate Similarity 0.7692 NPC198341
Intermediate Similarity 0.7692 NPC75435
Intermediate Similarity 0.7576 NPC286851
Intermediate Similarity 0.7576 NPC303798
Intermediate Similarity 0.7353 NPC471418
Intermediate Similarity 0.7286 NPC285014
Intermediate Similarity 0.7286 NPC299603
Intermediate Similarity 0.7286 NPC255535
Intermediate Similarity 0.7286 NPC137554
Intermediate Similarity 0.7286 NPC28959
Intermediate Similarity 0.7246 NPC268922
Intermediate Similarity 0.7231 NPC8087
Intermediate Similarity 0.7231 NPC57846
Intermediate Similarity 0.7231 NPC62507
Intermediate Similarity 0.7231 NPC30126
Intermediate Similarity 0.7231 NPC474014
Intermediate Similarity 0.7213 NPC272396
Intermediate Similarity 0.7042 NPC476696
Intermediate Similarity 0.7042 NPC476694
Intermediate Similarity 0.7042 NPC476695
Remote Similarity 0.6923 NPC170172
Remote Similarity 0.6912 NPC233034
Remote Similarity 0.6912 NPC474928
Remote Similarity 0.6825 NPC275727
Remote Similarity 0.6812 NPC473952
Remote Similarity 0.6812 NPC116377
Remote Similarity 0.6812 NPC101746
Remote Similarity 0.6812 NPC69798
Remote Similarity 0.6812 NPC77191
Remote Similarity 0.662 NPC34291
Remote Similarity 0.662 NPC126664
Remote Similarity 0.6522 NPC471419
Remote Similarity 0.6522 NPC163134
Remote Similarity 0.6447 NPC477002
Remote Similarity 0.6438 NPC473710
Remote Similarity 0.6438 NPC475694
Remote Similarity 0.6429 NPC41429
Remote Similarity 0.641 NPC98750
Remote Similarity 0.6389 NPC107224
Remote Similarity 0.6329 NPC70574
Remote Similarity 0.6267 NPC474468
Remote Similarity 0.6173 NPC271772
Remote Similarity 0.6173 NPC36927
Remote Similarity 0.6125 NPC100204
Remote Similarity 0.6125 NPC83248
Remote Similarity 0.6119 NPC293551
Remote Similarity 0.6049 NPC219340
Remote Similarity 0.6027 NPC291650
Remote Similarity 0.6027 NPC322801
Remote Similarity 0.6027 NPC196359
Remote Similarity 0.6027 NPC78312
Remote Similarity 0.6027 NPC135539
Remote Similarity 0.6027 NPC129100
Remote Similarity 0.6027 NPC221764
Remote Similarity 0.6026 NPC244539
Remote Similarity 0.5946 NPC474469
Remote Similarity 0.5942 NPC471421
Remote Similarity 0.5942 NPC233364
Remote Similarity 0.5938 NPC224624
Remote Similarity 0.5926 NPC90839
Remote Similarity 0.5921 NPC306973
Remote Similarity 0.5904 NPC165119
Remote Similarity 0.589 NPC294883
Remote Similarity 0.589 NPC12514
Remote Similarity 0.5882 NPC8979
Remote Similarity 0.5882 NPC469363
Remote Similarity 0.5867 NPC475715
Remote Similarity 0.5867 NPC475127
Remote Similarity 0.5867 NPC473419
Remote Similarity 0.5844 NPC185084
Remote Similarity 0.5811 NPC184150
Remote Similarity 0.5811 NPC59221
Remote Similarity 0.5811 NPC141156
Remote Similarity 0.5783 NPC288415
Remote Similarity 0.5783 NPC45906
Remote Similarity 0.5783 NPC149908
Remote Similarity 0.5783 NPC31313
Remote Similarity 0.5775 NPC314510
Remote Similarity 0.5775 NPC112398
Remote Similarity 0.5769 NPC315806
Remote Similarity 0.575 NPC313762
Remote Similarity 0.5733 NPC254617
Remote Similarity 0.5733 NPC74555
Remote Similarity 0.5733 NPC306763
Remote Similarity 0.5733 NPC266242
Remote Similarity 0.5714 NPC93630
Remote Similarity 0.5632 NPC306838

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  147.09
ALogP  -2.1734
MLogP  1.68
XLogP  -0.491
HDA  4
HBD  4
Rotatable Bonds  4
TPSA  72.72
RO5 Violation  0