Drug Information

Drug ID:  NPD9028
Drug Name:  Duvoglustat
Molecular Formula:  C6H13NO4
Canonical SMILES:  OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:  InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
Standard InCHIKey:  LXBIFEVIBLOUGU-JGWLITMVSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9028

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 NPC2432
High Similarity 1.0 NPC150680
High Similarity 1.0 NPC306462
High Similarity 1.0 NPC69669
High Similarity 1.0 NPC22774
High Similarity 1.0 NPC218150
High Similarity 0.9661 NPC142290
High Similarity 0.9661 NPC471892
High Similarity 0.9661 NPC75435
High Similarity 0.9661 NPC198341
High Similarity 0.9661 NPC471780
High Similarity 0.9661 NPC223386
High Similarity 0.95 NPC315980
High Similarity 0.95 NPC303798
High Similarity 0.95 NPC286851
High Similarity 0.9474 NPC143809
High Similarity 0.9474 NPC76726
High Similarity 0.9474 NPC290106
High Similarity 0.9474 NPC193593
High Similarity 0.9194 NPC471418
High Similarity 0.9048 NPC268922
High Similarity 0.8966 NPC204709
High Similarity 0.8814 NPC170172
High Similarity 0.8769 NPC137554
High Similarity 0.8769 NPC476695
High Similarity 0.8769 NPC255535
High Similarity 0.8769 NPC299603
High Similarity 0.8769 NPC28959
High Similarity 0.8769 NPC476696
High Similarity 0.8769 NPC476694
High Similarity 0.8769 NPC285014
Intermediate Similarity 0.8281 NPC116377
Intermediate Similarity 0.8281 NPC473952
Intermediate Similarity 0.8281 NPC69798
Intermediate Similarity 0.8281 NPC101746
Intermediate Similarity 0.8281 NPC77191
Intermediate Similarity 0.8254 NPC163134
Intermediate Similarity 0.8254 NPC471419
Intermediate Similarity 0.8226 NPC62507
Intermediate Similarity 0.8226 NPC8087
Intermediate Similarity 0.7937 NPC57846
Intermediate Similarity 0.7937 NPC474014
Intermediate Similarity 0.7937 NPC30126
Intermediate Similarity 0.7917 NPC98750
Intermediate Similarity 0.7869 NPC10262
Intermediate Similarity 0.7869 NPC65832
Intermediate Similarity 0.7869 NPC311668
Intermediate Similarity 0.7846 NPC474928
Intermediate Similarity 0.7808 NPC70574
Intermediate Similarity 0.7794 NPC473710
Intermediate Similarity 0.7794 NPC475694
Intermediate Similarity 0.7761 NPC126664
Intermediate Similarity 0.7761 NPC34291
Intermediate Similarity 0.7619 NPC471421
Intermediate Similarity 0.7619 NPC233364
Intermediate Similarity 0.76 NPC271772
Intermediate Similarity 0.76 NPC36927
Intermediate Similarity 0.7571 NPC474468
Intermediate Similarity 0.7467 NPC219340
Intermediate Similarity 0.7377 NPC272396
Intermediate Similarity 0.7353 NPC322801
Intermediate Similarity 0.7353 NPC129100
Intermediate Similarity 0.7353 NPC291650
Intermediate Similarity 0.7333 NPC100204
Intermediate Similarity 0.7333 NPC83248
Intermediate Similarity 0.7313 NPC233034
Intermediate Similarity 0.7246 NPC107224
Intermediate Similarity 0.7215 NPC469363
Intermediate Similarity 0.7051 NPC165119
Remote Similarity 0.6984 NPC275727
Remote Similarity 0.6849 NPC185084
Remote Similarity 0.6769 NPC8979
Remote Similarity 0.6761 NPC171850
Remote Similarity 0.6753 NPC150557
Remote Similarity 0.6712 NPC306973
Remote Similarity 0.6707 NPC306838
Remote Similarity 0.6582 NPC471420
Remote Similarity 0.6575 NPC115800
Remote Similarity 0.6575 NPC163538
Remote Similarity 0.6528 NPC474469
Remote Similarity 0.6479 NPC294883
Remote Similarity 0.6479 NPC12514
Remote Similarity 0.6438 NPC475127
Remote Similarity 0.6438 NPC475715
Remote Similarity 0.6438 NPC473419
Remote Similarity 0.6389 NPC141156
Remote Similarity 0.6389 NPC184150
Remote Similarity 0.6364 NPC244539
Remote Similarity 0.6364 NPC477002
Remote Similarity 0.6351 NPC223174
Remote Similarity 0.6351 NPC327753
Remote Similarity 0.6351 NPC327486
Remote Similarity 0.6338 NPC472609
Remote Similarity 0.6324 NPC268927
Remote Similarity 0.6324 NPC276928
Remote Similarity 0.6324 NPC64250
Remote Similarity 0.6308 NPC277072
Remote Similarity 0.6308 NPC178263
Remote Similarity 0.6301 NPC254617
Remote Similarity 0.6301 NPC306763
Remote Similarity 0.6301 NPC74555
Remote Similarity 0.6301 NPC266242
Remote Similarity 0.6282 NPC313762
Remote Similarity 0.625 NPC318258
Remote Similarity 0.6164 NPC196359
Remote Similarity 0.6164 NPC78312
Remote Similarity 0.6164 NPC135539
Remote Similarity 0.6164 NPC221764
Remote Similarity 0.6164 NPC59221
Remote Similarity 0.6154 NPC123814
Remote Similarity 0.6104 NPC26932
Remote Similarity 0.6098 NPC315969
Remote Similarity 0.6087 NPC315170
Remote Similarity 0.6056 NPC17455
Remote Similarity 0.6049 NPC314762
Remote Similarity 0.6032 NPC29222
Remote Similarity 0.6032 NPC121062
Remote Similarity 0.6032 NPC96966
Remote Similarity 0.6024 NPC263058
Remote Similarity 0.6 NPC314968
Remote Similarity 0.6 NPC314772
Remote Similarity 0.6 NPC68974
Remote Similarity 0.5974 NPC55274
Remote Similarity 0.5972 NPC88898
Remote Similarity 0.5972 NPC106216
Remote Similarity 0.5909 NPC474322
Remote Similarity 0.5851 NPC471628
Remote Similarity 0.5851 NPC56298
Remote Similarity 0.5851 NPC315036
Remote Similarity 0.5833 NPC145627
Remote Similarity 0.5797 NPC293551
Remote Similarity 0.5789 NPC223893
Remote Similarity 0.5775 NPC319131
Remote Similarity 0.5747 NPC313552
Remote Similarity 0.5732 NPC475363
Remote Similarity 0.5732 NPC473971
Remote Similarity 0.5732 NPC316807
Remote Similarity 0.5732 NPC473972
Remote Similarity 0.5696 NPC315806
Remote Similarity 0.5696 NPC208657
Remote Similarity 0.5682 NPC214376
Remote Similarity 0.5682 NPC123746
Remote Similarity 0.5682 NPC477060
Remote Similarity 0.5682 NPC314408
Remote Similarity 0.5682 NPC314007
Remote Similarity 0.5682 NPC43850
Remote Similarity 0.5682 NPC470282
Remote Similarity 0.5676 NPC41429
Remote Similarity 0.567 NPC221148
Remote Similarity 0.5667 NPC266553
Remote Similarity 0.5625 NPC78562
Remote Similarity 0.5625 NPC473588
Remote Similarity 0.5614 NPC66052
Remote Similarity 0.5614 NPC325034
Remote Similarity 0.5614 NPC86412
Remote Similarity 0.5614 NPC192065
Remote Similarity 0.5614 NPC293908
Remote Similarity 0.561 NPC37681
Remote Similarity 0.5606 NPC224624

Drug Structure

External Identifiers

TTD   DNC004647
DrugBank   DB03206
ChEMBL   CHEMBL307429
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D09605
PubChem CID   29435
ChEBI   44369
CAS Number  19130-96-2

Drug Properties

Molecular Weight  163.08
ALogP  -2.44
MLogP  1.57
XLogP  -0.929
HDA  5
HBD  5
Rotatable Bonds  5
TPSA  92.95
RO5 Violation  0