Drug Information

Drug ID:  NPD9443
Drug Name:  
Molecular Formula:  C8H15NO4
Canonical SMILES:  O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2
Standard InCHI:  InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
Standard InCHIKey:  JDVVGAQPNNXQDW-TVNFTVLESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9443

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 NPC34291
High Similarity 1.0 NPC126664
High Similarity 0.9516 NPC233034
High Similarity 0.875 NPC471419
High Similarity 0.875 NPC163134
High Similarity 0.8529 NPC163538
High Similarity 0.8529 NPC115800
High Similarity 0.8507 NPC474469
Intermediate Similarity 0.8485 NPC12514
Intermediate Similarity 0.8485 NPC294883
Intermediate Similarity 0.8413 NPC170172
Intermediate Similarity 0.8406 NPC137554
Intermediate Similarity 0.8406 NPC285014
Intermediate Similarity 0.8406 NPC28959
Intermediate Similarity 0.8406 NPC299603
Intermediate Similarity 0.8406 NPC255535
Intermediate Similarity 0.8382 NPC473419
Intermediate Similarity 0.8382 NPC475127
Intermediate Similarity 0.8382 NPC475715
Intermediate Similarity 0.8358 NPC141156
Intermediate Similarity 0.8358 NPC184150
Intermediate Similarity 0.8235 NPC74555
Intermediate Similarity 0.8235 NPC266242
Intermediate Similarity 0.8235 NPC306763
Intermediate Similarity 0.8235 NPC254617
Intermediate Similarity 0.8235 NPC471418
Intermediate Similarity 0.8125 NPC233364
Intermediate Similarity 0.8125 NPC471421
Intermediate Similarity 0.8116 NPC268922
Intermediate Similarity 0.8088 NPC59221
Intermediate Similarity 0.8065 NPC275727
Intermediate Similarity 0.806 NPC198341
Intermediate Similarity 0.806 NPC471780
Intermediate Similarity 0.806 NPC223386
Intermediate Similarity 0.806 NPC142290
Intermediate Similarity 0.806 NPC471892
Intermediate Similarity 0.806 NPC75435
Intermediate Similarity 0.8 NPC473710
Intermediate Similarity 0.8 NPC475694
Intermediate Similarity 0.7971 NPC171850
Intermediate Similarity 0.7941 NPC473952
Intermediate Similarity 0.7941 NPC303798
Intermediate Similarity 0.7941 NPC101746
Intermediate Similarity 0.7941 NPC116377
Intermediate Similarity 0.7941 NPC69798
Intermediate Similarity 0.7941 NPC286851
Intermediate Similarity 0.7941 NPC77191
Intermediate Similarity 0.7887 NPC476695
Intermediate Similarity 0.7887 NPC476696
Intermediate Similarity 0.7887 NPC476694
Intermediate Similarity 0.7778 NPC474468
Intermediate Similarity 0.7761 NPC218150
Intermediate Similarity 0.7761 NPC150680
Intermediate Similarity 0.7761 NPC2432
Intermediate Similarity 0.7761 NPC22774
Intermediate Similarity 0.7761 NPC69669
Intermediate Similarity 0.7761 NPC306462
Intermediate Similarity 0.7681 NPC315980
Intermediate Similarity 0.7619 NPC277072
Intermediate Similarity 0.7619 NPC178263
Intermediate Similarity 0.7536 NPC474928
Intermediate Similarity 0.7353 NPC62507
Intermediate Similarity 0.7353 NPC8087
Intermediate Similarity 0.7313 NPC143809
Intermediate Similarity 0.7313 NPC290106
Intermediate Similarity 0.7313 NPC76726
Intermediate Similarity 0.7313 NPC193593
Intermediate Similarity 0.7179 NPC150557
Intermediate Similarity 0.7101 NPC57846
Intermediate Similarity 0.7101 NPC30126
Intermediate Similarity 0.7101 NPC474014
Intermediate Similarity 0.7037 NPC165119
Intermediate Similarity 0.7015 NPC311668
Intermediate Similarity 0.7015 NPC65832
Intermediate Similarity 0.7015 NPC10262
Intermediate Similarity 0.7 NPC471420
Remote Similarity 0.6912 NPC204709
Remote Similarity 0.6875 NPC83248
Remote Similarity 0.6875 NPC100204
Remote Similarity 0.6786 NPC469363
Remote Similarity 0.6778 NPC313821
Remote Similarity 0.6765 NPC293551
Remote Similarity 0.6716 NPC471423
Remote Similarity 0.6716 NPC471442
Remote Similarity 0.6707 NPC271772
Remote Similarity 0.6707 NPC36927
Remote Similarity 0.6706 NPC306838
Remote Similarity 0.6567 NPC272396
Remote Similarity 0.6543 NPC98750
Remote Similarity 0.6538 NPC315806
Remote Similarity 0.6522 NPC471443
Remote Similarity 0.6522 NPC471605
Remote Similarity 0.6463 NPC70574
Remote Similarity 0.6389 NPC112398
Remote Similarity 0.6364 NPC223174
Remote Similarity 0.6364 NPC327753
Remote Similarity 0.6364 NPC327486
Remote Similarity 0.6338 NPC319991
Remote Similarity 0.6301 NPC145627
Remote Similarity 0.6296 NPC329077
Remote Similarity 0.6286 NPC8979
Remote Similarity 0.625 NPC52533
Remote Similarity 0.6184 NPC322801
Remote Similarity 0.6184 NPC291650
Remote Similarity 0.6184 NPC129100
Remote Similarity 0.6133 NPC472609
Remote Similarity 0.6133 NPC160661
Remote Similarity 0.6118 NPC81006
Remote Similarity 0.6092 NPC277918
Remote Similarity 0.6082 NPC314387
Remote Similarity 0.6081 NPC17455
Remote Similarity 0.6076 NPC306973
Remote Similarity 0.6071 NPC90839
Remote Similarity 0.6024 NPC314772
Remote Similarity 0.6024 NPC314968
Remote Similarity 0.6 NPC219340
Remote Similarity 0.5976 NPC470782
Remote Similarity 0.593 NPC45906
Remote Similarity 0.593 NPC149908
Remote Similarity 0.593 NPC288415
Remote Similarity 0.593 NPC31313
Remote Similarity 0.5926 NPC126186
Remote Similarity 0.5897 NPC195165
Remote Similarity 0.5862 NPC93630
Remote Similarity 0.5857 NPC270041
Remote Similarity 0.5802 NPC29326
Remote Similarity 0.5783 NPC477002
Remote Similarity 0.5783 NPC244539
Remote Similarity 0.5773 NPC315170
Remote Similarity 0.5765 NPC316807
Remote Similarity 0.5714 NPC123814
Remote Similarity 0.5714 NPC313762
Remote Similarity 0.5696 NPC316445
Remote Similarity 0.5696 NPC107224
Remote Similarity 0.5679 NPC477200
Remote Similarity 0.5652 NPC292345
Remote Similarity 0.5652 NPC470284
Remote Similarity 0.5647 NPC233108
Remote Similarity 0.5647 NPC325902
Remote Similarity 0.5625 NPC23721
Remote Similarity 0.56 NPC328786
Remote Similarity 0.56 NPC474627
Remote Similarity 0.56 NPC201338

Drug Structure

External Identifiers

TTD   DIB000712
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  189.10
ALogP  -2.3448
MLogP  1.79
XLogP  -1.792
HDA  5
HBD  4
Rotatable Bonds  4
TPSA  84.16
RO5 Violation  0