Drug Information

Drug ID:  NPD8210
Drug Name:  Alanine
Molecular Formula:  C3H7NO2
Canonical SMILES:  CC(C(=O)O)N
Standard InCHI:  InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
Standard InCHIKey:  QNAYBMKLOCPYGJ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8210

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 NPC116709
High Similarity 1.0 NPC21290
High Similarity 1.0 NPC272614
High Similarity 0.9143 NPC63621
High Similarity 0.8919 NPC53449
High Similarity 0.8919 NPC168375
High Similarity 0.8919 NPC121517
High Similarity 0.8919 NPC326992
Intermediate Similarity 0.8462 NPC167986
Intermediate Similarity 0.8462 NPC291186
Intermediate Similarity 0.8421 NPC237525
Intermediate Similarity 0.8421 NPC326212
Intermediate Similarity 0.825 NPC325097
Intermediate Similarity 0.825 NPC132307
Intermediate Similarity 0.825 NPC126925
Intermediate Similarity 0.825 NPC198301
Intermediate Similarity 0.8205 NPC226265
Intermediate Similarity 0.8205 NPC219143
Intermediate Similarity 0.8205 NPC254482
Intermediate Similarity 0.8205 NPC110533
Intermediate Similarity 0.8205 NPC317691
Intermediate Similarity 0.8205 NPC326808
Intermediate Similarity 0.8049 NPC118459
Intermediate Similarity 0.8049 NPC327698
Intermediate Similarity 0.8 NPC114517
Intermediate Similarity 0.7949 NPC66043
Intermediate Similarity 0.7879 NPC126681
Intermediate Similarity 0.7857 NPC297220
Intermediate Similarity 0.7838 NPC9294
Intermediate Similarity 0.7674 NPC204364
Intermediate Similarity 0.7619 NPC329263
Intermediate Similarity 0.7619 NPC208793
Intermediate Similarity 0.7619 NPC285322
Intermediate Similarity 0.7442 NPC228932
Intermediate Similarity 0.7442 NPC136476
Intermediate Similarity 0.7442 NPC185755
Intermediate Similarity 0.7442 NPC213876
Intermediate Similarity 0.7442 NPC49952
Intermediate Similarity 0.7442 NPC309658
Intermediate Similarity 0.7333 NPC162620
Intermediate Similarity 0.7333 NPC226027
Intermediate Similarity 0.7333 NPC193989
Intermediate Similarity 0.7333 NPC84636
Intermediate Similarity 0.7333 NPC174246
Intermediate Similarity 0.7333 NPC170739
Intermediate Similarity 0.7333 NPC245027
Intermediate Similarity 0.7333 NPC43204
Intermediate Similarity 0.7333 NPC93888
Intermediate Similarity 0.7333 NPC270805
Intermediate Similarity 0.7333 NPC62045
Intermediate Similarity 0.7333 NPC152451
Intermediate Similarity 0.7273 NPC136159
Intermediate Similarity 0.7273 NPC316168
Intermediate Similarity 0.7273 NPC181588
Intermediate Similarity 0.7273 NPC118187
Intermediate Similarity 0.7174 NPC315977
Intermediate Similarity 0.7111 NPC318523
Intermediate Similarity 0.7111 NPC93081
Intermediate Similarity 0.7111 NPC140872
Intermediate Similarity 0.7111 NPC153370
Intermediate Similarity 0.7105 NPC134570
Intermediate Similarity 0.7 NPC18188
Remote Similarity 0.6957 NPC328378
Remote Similarity 0.6957 NPC324825
Remote Similarity 0.6957 NPC286989
Remote Similarity 0.6957 NPC112890
Remote Similarity 0.6957 NPC316231
Remote Similarity 0.6875 NPC317815
Remote Similarity 0.6818 NPC191136
Remote Similarity 0.6809 NPC114990
Remote Similarity 0.6809 NPC125736
Remote Similarity 0.6809 NPC137958
Remote Similarity 0.6809 NPC273330
Remote Similarity 0.6757 NPC84444
Remote Similarity 0.6757 NPC145217
Remote Similarity 0.6735 NPC316889
Remote Similarity 0.6735 NPC321118
Remote Similarity 0.6667 NPC155156
Remote Similarity 0.6667 NPC200550
Remote Similarity 0.6667 NPC198196
Remote Similarity 0.66 NPC2801
Remote Similarity 0.66 NPC102815
Remote Similarity 0.6531 NPC329495
Remote Similarity 0.6531 NPC190184
Remote Similarity 0.6531 NPC197087
Remote Similarity 0.6471 NPC38463
Remote Similarity 0.6458 NPC319175
Remote Similarity 0.64 NPC145235
Remote Similarity 0.64 NPC183845
Remote Similarity 0.64 NPC60672
Remote Similarity 0.64 NPC279661
Remote Similarity 0.64 NPC322091
Remote Similarity 0.6364 NPC276294
Remote Similarity 0.6364 NPC107645
Remote Similarity 0.6346 NPC278209
Remote Similarity 0.6341 NPC69179
Remote Similarity 0.6341 NPC216443
Remote Similarity 0.6304 NPC248970
Remote Similarity 0.6304 NPC306238
Remote Similarity 0.6275 NPC327831
Remote Similarity 0.6275 NPC10915
Remote Similarity 0.6226 NPC189301
Remote Similarity 0.6226 NPC176164
Remote Similarity 0.6226 NPC190385
Remote Similarity 0.6222 NPC323974
Remote Similarity 0.6154 NPC260324
Remote Similarity 0.6154 NPC325985
Remote Similarity 0.6111 NPC317143
Remote Similarity 0.6111 NPC321468
Remote Similarity 0.6111 NPC316826
Remote Similarity 0.6111 NPC327748
Remote Similarity 0.6111 NPC254541
Remote Similarity 0.6061 NPC181153
Remote Similarity 0.6047 NPC327250
Remote Similarity 0.6042 NPC227850
Remote Similarity 0.6042 NPC327542
Remote Similarity 0.6038 NPC82239
Remote Similarity 0.6038 NPC317147
Remote Similarity 0.6038 NPC283786
Remote Similarity 0.6038 NPC318260
Remote Similarity 0.6 NPC321419
Remote Similarity 0.6 NPC329564
Remote Similarity 0.6 NPC327170
Remote Similarity 0.5962 NPC322573
Remote Similarity 0.5926 NPC43169
Remote Similarity 0.5926 NPC93861
Remote Similarity 0.5926 NPC327895
Remote Similarity 0.5926 NPC302003
Remote Similarity 0.5926 NPC112224
Remote Similarity 0.5926 NPC245346
Remote Similarity 0.5926 NPC11433
Remote Similarity 0.5833 NPC101249
Remote Similarity 0.5818 NPC64250
Remote Similarity 0.5818 NPC276928
Remote Similarity 0.5818 NPC321536
Remote Similarity 0.5818 NPC268927
Remote Similarity 0.5818 NPC320598
Remote Similarity 0.5714 NPC177191
Remote Similarity 0.5714 NPC68974
Remote Similarity 0.5714 NPC143722
Remote Similarity 0.5686 NPC322946
Remote Similarity 0.5641 NPC141902
Remote Similarity 0.5614 NPC322206
Remote Similarity 0.5614 NPC273037
Remote Similarity 0.5614 NPC118429
Remote Similarity 0.56 NPC17244

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  89.05
ALogP  -1.0955
MLogP  1.46
XLogP  -2.824
HDA  3
HBD  2
Rotatable Bonds  4
TPSA  63.32
RO5 Violation  0