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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= 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 1.0 NPC7208
High Similarity 1.0 NPC605942
Intermediate Similarity 0.8 NPC315349
Intermediate Similarity 0.8 NPC324808
Intermediate Similarity 0.8 NPC63621
Intermediate Similarity 0.8 NPC132307
Intermediate Similarity 0.8 NPC126925
Intermediate Similarity 0.8 NPC326992
Intermediate Similarity 0.8 NPC320262
Intermediate Similarity 0.8 NPC121517
Intermediate Similarity 0.8 NPC168375
Intermediate Similarity 0.8 NPC493325
Intermediate Similarity 0.8 NPC600066
Intermediate Similarity 0.8 NPC602461
Intermediate Similarity 0.8 NPC611850
Intermediate Similarity 0.75 NPC323678
Intermediate Similarity 0.7333 NPC237525
Intermediate Similarity 0.7333 NPC326212
Intermediate Similarity 0.7333 NPC4347
Intermediate Similarity 0.7143 NPC9294
Intermediate Similarity 0.7059 NPC196676
Intermediate Similarity 0.7059 NPC270805
Intermediate Similarity 0.7059 NPC118459
Intermediate Similarity 0.7059 NPC45410
Intermediate Similarity 0.7059 NPC327698
Intermediate Similarity 0.7059 NPC93888
Intermediate Similarity 0.7059 NPC53449
Intermediate Similarity 0.7059 NPC328956
Intermediate Similarity 0.7059 NPC325741
Intermediate Similarity 0.7059 NPC490188
Intermediate Similarity 0.7059 NPC523298
Intermediate Similarity 0.7059 NPC604873
Intermediate Similarity 0.7059 NPC611767
Remote Similarity 0.6875 NPC198301
Remote Similarity 0.6875 NPC493747
Remote Similarity 0.6875 NPC564901
Remote Similarity 0.6667 NPC245027
Remote Similarity 0.6667 NPC84636
Remote Similarity 0.6667 NPC12498
Remote Similarity 0.6667 NPC162620
Remote Similarity 0.6667 NPC62045
Remote Similarity 0.6667 NPC98163
Remote Similarity 0.6667 NPC226027
Remote Similarity 0.6667 NPC89042
Remote Similarity 0.6667 NPC174246
Remote Similarity 0.6667 NPC43204
Remote Similarity 0.6667 NPC572503
Remote Similarity 0.6667 NPC607410
Remote Similarity 0.6667 NPC611834
Remote Similarity 0.6471 NPC208793
Remote Similarity 0.6471 NPC285322
Remote Similarity 0.6471 NPC226265
Remote Similarity 0.6471 NPC118187
Remote Similarity 0.6471 NPC219143
Remote Similarity 0.6471 NPC162282
Remote Similarity 0.6471 NPC317120
Remote Similarity 0.6471 NPC254482
Remote Similarity 0.6471 NPC110533
Remote Similarity 0.6471 NPC208525
Remote Similarity 0.6471 NPC599894
Remote Similarity 0.6471 NPC605275
Remote Similarity 0.6471 NPC606035
Remote Similarity 0.6471 NPC611396
Remote Similarity 0.6471 NPC611872
Remote Similarity 0.6471 NPC611960
Remote Similarity 0.6429 NPC126681
Remote Similarity 0.6429 NPC608470
Remote Similarity 0.6316 NPC115358
Remote Similarity 0.6316 NPC84850
Remote Similarity 0.6316 NPC296912
Remote Similarity 0.6316 NPC297753
Remote Similarity 0.6316 NPC280452
Remote Similarity 0.6316 NPC246360
Remote Similarity 0.625 NPC601351
Remote Similarity 0.6111 NPC329263
Remote Similarity 0.6111 NPC304470
Remote Similarity 0.6111 NPC302632
Remote Similarity 0.6111 NPC309658
Remote Similarity 0.6111 NPC272830
Remote Similarity 0.6111 NPC318523
Remote Similarity 0.6111 NPC265829
Remote Similarity 0.6111 NPC204364
Remote Similarity 0.6111 NPC317691
Remote Similarity 0.6111 NPC607953
Remote Similarity 0.6111 NPC525794
Remote Similarity 0.6111 NPC604272
Remote Similarity 0.6111 NPC602606
Remote Similarity 0.6 NPC56867
Remote Similarity 0.6 NPC167986
Remote Similarity 0.6 NPC255204
Remote Similarity 0.6 NPC190385
Remote Similarity 0.6 NPC228011
Remote Similarity 0.6 NPC254916
Remote Similarity 0.6 NPC140823
Remote Similarity 0.6 NPC188825
Remote Similarity 0.6 NPC56112
Remote Similarity 0.6 NPC291186
Remote Similarity 0.6 NPC168081
Remote Similarity 0.6 NPC493608
Remote Similarity 0.6 NPC495324
Remote Similarity 0.6 NPC542276
Remote Similarity 0.6 NPC608365
Remote Similarity 0.6 NPC609612
Remote Similarity 0.5882 NPC57729
Remote Similarity 0.5882 NPC176745
Remote Similarity 0.5882 NPC56591
Remote Similarity 0.5882 NPC66043
Remote Similarity 0.5882 NPC201479
Remote Similarity 0.5882 NPC210672
Remote Similarity 0.5882 NPC559462
Remote Similarity 0.5789 NPC292388
Remote Similarity 0.5789 NPC43169
Remote Similarity 0.5789 NPC317178
Remote Similarity 0.5789 NPC185755
Remote Similarity 0.5789 NPC213876
Remote Similarity 0.5789 NPC327895
Remote Similarity 0.5789 NPC173975
Remote Similarity 0.5789 NPC275762
Remote Similarity 0.5789 NPC112224
Remote Similarity 0.5789 NPC264169
Remote Similarity 0.5789 NPC232152
Remote Similarity 0.5789 NPC315669
Remote Similarity 0.5789 NPC279901
Remote Similarity 0.5789 NPC261193
Remote Similarity 0.5789 NPC325965
Remote Similarity 0.5789 NPC313851
Remote Similarity 0.5789 NPC232343
Remote Similarity 0.5789 NPC509245
Remote Similarity 0.5789 NPC549559
Remote Similarity 0.5789 NPC601942
Remote Similarity 0.5789 NPC606939
Remote Similarity 0.5789 NPC600228
Remote Similarity 0.5789 NPC602393
Remote Similarity 0.5789 NPC604906
Remote Similarity 0.5789 NPC608866
Remote Similarity 0.5789 NPC609420
Remote Similarity 0.5714 NPC230726
Remote Similarity 0.5714 NPC198215
Remote Similarity 0.5714 NPC81865
Remote Similarity 0.5714 NPC181153
Remote Similarity 0.5714 NPC489950
Remote Similarity 0.5714 NPC533196
Remote Similarity 0.5714 NPC607934
Remote Similarity 0.5556 NPC155156
Remote Similarity 0.5556 NPC602396
Remote Similarity 0.55 NPC157215
Remote Similarity 0.55 NPC49952
Remote Similarity 0.55 NPC153370
Remote Similarity 0.55 NPC278244
Remote Similarity 0.55 NPC15417
Remote Similarity 0.55 NPC319551
Remote Similarity 0.55 NPC34908
Remote Similarity 0.55 NPC48965
Remote Similarity 0.55 NPC136476
Remote Similarity 0.55 NPC66343
Remote Similarity 0.55 NPC502328
Remote Similarity 0.55 NPC514618
Remote Similarity 0.55 NPC556549
Remote Similarity 0.55 NPC556582
Remote Similarity 0.5455 NPC181987
Remote Similarity 0.5455 NPC206122
Remote Similarity 0.5455 NPC299545
Remote Similarity 0.5455 NPC320522
Remote Similarity 0.5455 NPC102815
Remote Similarity 0.5455 NPC322254
Remote Similarity 0.5455 NPC489880
Remote Similarity 0.5455 NPC542737
Remote Similarity 0.5455 NPC579382
Remote Similarity 0.5455 NPC601180
Remote Similarity 0.5385 NPC68873
Remote Similarity 0.5333 NPC611729
Remote Similarity 0.5333 NPC601802
Remote Similarity 0.5333 NPC328569
Remote Similarity 0.5333 NPC101
Remote Similarity 0.5333 NPC604184
Remote Similarity 0.5294 NPC322658
Remote Similarity 0.5294 NPC114517
Remote Similarity 0.5294 NPC605233
Remote Similarity 0.5263 NPC297124
Remote Similarity 0.5263 NPC570747
Remote Similarity 0.5238 NPC137958
Remote Similarity 0.5238 NPC140872
Remote Similarity 0.5238 NPC228932
Remote Similarity 0.5238 NPC93081
Remote Similarity 0.5238 NPC325274
Remote Similarity 0.5238 NPC324453
Remote Similarity 0.5238 NPC196333
Remote Similarity 0.5238 NPC291473
Remote Similarity 0.5238 NPC316827
Remote Similarity 0.5238 NPC326391
Remote Similarity 0.5238 NPC273330
Remote Similarity 0.5238 NPC283312
Remote Similarity 0.5238 NPC257948
Remote Similarity 0.5238 NPC513070
Remote Similarity 0.5238 NPC600338
Remote Similarity 0.5238 NPC578806
Remote Similarity 0.5238 NPC584408

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
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