Drug Information

Drug ID:  NPD9020
Drug Name:  Vitamin U
Molecular Formula:  C6H13NO2S.ClH
Canonical SMILES:  N[C@H](C(=O)[O-])CC[S+](C)C.Cl
Standard InCHI:  InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
Standard InCHIKey:  MYGVPKMVGSXPCQ-JEDNCBNOSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9020

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 NPC198196
High Similarity 0.9333 NPC170739
High Similarity 0.9333 NPC152451
High Similarity 0.9333 NPC193989
High Similarity 0.8889 NPC204364
High Similarity 0.875 NPC317815
Intermediate Similarity 0.84 NPC102815
Intermediate Similarity 0.8261 NPC49952
Intermediate Similarity 0.8261 NPC136476
Intermediate Similarity 0.8043 NPC191136
Intermediate Similarity 0.7959 NPC114990
Intermediate Similarity 0.7636 NPC321419
Intermediate Similarity 0.76 NPC125736
Intermediate Similarity 0.7556 NPC121517
Intermediate Similarity 0.7556 NPC168375
Intermediate Similarity 0.7556 NPC326992
Intermediate Similarity 0.75 NPC185755
Intermediate Similarity 0.75 NPC145235
Intermediate Similarity 0.75 NPC213876
Intermediate Similarity 0.7391 NPC110533
Intermediate Similarity 0.7391 NPC254482
Intermediate Similarity 0.7391 NPC317691
Intermediate Similarity 0.7391 NPC326808
Intermediate Similarity 0.7234 NPC291186
Intermediate Similarity 0.7234 NPC167986
Intermediate Similarity 0.7091 NPC283786
Intermediate Similarity 0.7091 NPC82239
Intermediate Similarity 0.7083 NPC132307
Intermediate Similarity 0.7083 NPC325097
Intermediate Similarity 0.7083 NPC126925
Remote Similarity 0.6939 NPC118459
Remote Similarity 0.6939 NPC327698
Remote Similarity 0.6809 NPC66043
Remote Similarity 0.6809 NPC53449
Remote Similarity 0.68 NPC228932
Remote Similarity 0.6667 NPC21290
Remote Similarity 0.6667 NPC118187
Remote Similarity 0.6667 NPC116709
Remote Similarity 0.6667 NPC272614
Remote Similarity 0.6604 NPC319175
Remote Similarity 0.66 NPC329263
Remote Similarity 0.6538 NPC318523
Remote Similarity 0.6471 NPC248970
Remote Similarity 0.6471 NPC306238
Remote Similarity 0.6415 NPC270805
Remote Similarity 0.6415 NPC162620
Remote Similarity 0.6415 NPC62045
Remote Similarity 0.6415 NPC226027
Remote Similarity 0.6415 NPC245027
Remote Similarity 0.6415 NPC174246
Remote Similarity 0.6415 NPC84636
Remote Similarity 0.6415 NPC93888
Remote Similarity 0.6415 NPC43204
Remote Similarity 0.64 NPC198301
Remote Similarity 0.6346 NPC136159
Remote Similarity 0.6296 NPC315977
Remote Similarity 0.6275 NPC285322
Remote Similarity 0.6275 NPC208793
Remote Similarity 0.6226 NPC153370
Remote Similarity 0.6226 NPC93081
Remote Similarity 0.6226 NPC140872
Remote Similarity 0.617 NPC63621
Remote Similarity 0.6154 NPC309658
Remote Similarity 0.6154 NPC297220
Remote Similarity 0.6129 NPC289691
Remote Similarity 0.6122 NPC326212
Remote Similarity 0.6122 NPC237525
Remote Similarity 0.6111 NPC112890
Remote Similarity 0.6111 NPC316231
Remote Similarity 0.6111 NPC324825
Remote Similarity 0.6111 NPC328378
Remote Similarity 0.6042 NPC18188
Remote Similarity 0.6032 NPC325597
Remote Similarity 0.6032 NPC174304
Remote Similarity 0.6 NPC137958
Remote Similarity 0.6 NPC14778
Remote Similarity 0.6 NPC273330
Remote Similarity 0.5965 NPC321118
Remote Similarity 0.5965 NPC316889
Remote Similarity 0.5957 NPC9294
Remote Similarity 0.5918 NPC329545
Remote Similarity 0.5862 NPC2801
Remote Similarity 0.5818 NPC17244
Remote Similarity 0.5789 NPC190184
Remote Similarity 0.5789 NPC197087
Remote Similarity 0.5763 NPC38463
Remote Similarity 0.5758 NPC319046
Remote Similarity 0.5741 NPC181588
Remote Similarity 0.569 NPC60672
Remote Similarity 0.569 NPC183845
Remote Similarity 0.569 NPC279661
Remote Similarity 0.569 NPC322091
Remote Similarity 0.5686 NPC226265
Remote Similarity 0.5686 NPC219143
Remote Similarity 0.5672 NPC126779
Remote Similarity 0.5667 NPC278209
Remote Similarity 0.5652 NPC315897
Remote Similarity 0.5614 NPC200550
Remote Similarity 0.5614 NPC155156

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  163.07
ALogP  -1.8964
MLogP  1.68
XLogP  -2.061
HDA  3
HBD  1
Rotatable Bonds  8
TPSA  66.15
RO5 Violation  0