Drug Information

Drug ID:  NPD9017
Drug Name:  Isoleucine
Molecular Formula:  C6H13NO2
Canonical SMILES:  CC[C@@H]([C@@H](C(=O)O)N)C
Standard InCHI:  "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1"
Standard InCHIKey:  AGPKZVBTJJNPAG-WHFBIAKZSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9017

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 NPC84636
High Similarity 1.0 NPC226027
High Similarity 1.0 NPC89042
High Similarity 1.0 NPC174246
High Similarity 1.0 NPC43204
High Similarity 1.0 NPC607410
Intermediate Similarity 0.7368 NPC324808
Intermediate Similarity 0.7368 NPC132307
Intermediate Similarity 0.7368 NPC126925
Intermediate Similarity 0.7368 NPC602461
Intermediate Similarity 0.7368 NPC611850
Remote Similarity 0.6667 NPC116709
Remote Similarity 0.6667 NPC21290
Remote Similarity 0.6667 NPC272614
Remote Similarity 0.6667 NPC7208
Remote Similarity 0.6667 NPC605942
Remote Similarity 0.6522 NPC493608
Remote Similarity 0.6522 NPC542276
Remote Similarity 0.65 NPC63621
Remote Similarity 0.65 NPC326992
Remote Similarity 0.65 NPC320262
Remote Similarity 0.65 NPC121517
Remote Similarity 0.65 NPC168375
Remote Similarity 0.65 NPC600066
Remote Similarity 0.6364 NPC245027
Remote Similarity 0.6364 NPC162620
Remote Similarity 0.6364 NPC62045
Remote Similarity 0.6364 NPC98163
Remote Similarity 0.6364 NPC611834
Remote Similarity 0.6087 NPC278244
Remote Similarity 0.6087 NPC115358
Remote Similarity 0.6087 NPC48965
Remote Similarity 0.6087 NPC84850
Remote Similarity 0.6087 NPC296912
Remote Similarity 0.6087 NPC297753
Remote Similarity 0.6087 NPC280452
Remote Similarity 0.6087 NPC502328
Remote Similarity 0.5909 NPC118459
Remote Similarity 0.5909 NPC45410
Remote Similarity 0.5909 NPC327698
Remote Similarity 0.5909 NPC53449
Remote Similarity 0.5909 NPC328956
Remote Similarity 0.5909 NPC490188
Remote Similarity 0.5909 NPC611767
Remote Similarity 0.5833 NPC56867
Remote Similarity 0.5833 NPC255204
Remote Similarity 0.5833 NPC190385
Remote Similarity 0.5833 NPC140823
Remote Similarity 0.5833 NPC608365
Remote Similarity 0.5714 NPC315349
Remote Similarity 0.5714 NPC493325
Remote Similarity 0.5652 NPC12498
Remote Similarity 0.5652 NPC572503
Remote Similarity 0.56 NPC222327
Remote Similarity 0.56 NPC198215
Remote Similarity 0.56 NPC188231
Remote Similarity 0.56 NPC489950
Remote Similarity 0.56 NPC533196
Remote Similarity 0.5455 NPC323678
Remote Similarity 0.5417 NPC246360
Remote Similarity 0.5385 NPC181987
Remote Similarity 0.5385 NPC489880
Remote Similarity 0.5333 NPC544432
Remote Similarity 0.5238 NPC237525
Remote Similarity 0.5238 NPC326212
Remote Similarity 0.5238 NPC4347
Remote Similarity 0.5217 NPC196676
Remote Similarity 0.5217 NPC270805
Remote Similarity 0.5217 NPC329263
Remote Similarity 0.5217 NPC317912
Remote Similarity 0.5217 NPC304470
Remote Similarity 0.5217 NPC309658
Remote Similarity 0.5217 NPC272830
Remote Similarity 0.5217 NPC93888
Remote Similarity 0.5217 NPC325741
Remote Similarity 0.5217 NPC607953
Remote Similarity 0.5217 NPC523298
Remote Similarity 0.5217 NPC525794
Remote Similarity 0.5217 NPC604272
Remote Similarity 0.5217 NPC604873
Remote Similarity 0.52 NPC167986
Remote Similarity 0.52 NPC316827
Remote Similarity 0.52 NPC188825
Remote Similarity 0.52 NPC56112
Remote Similarity 0.52 NPC291186
Remote Similarity 0.52 NPC168081
Remote Similarity 0.52 NPC495324
Remote Similarity 0.52 NPC600338
Remote Similarity 0.52 NPC609612

Drug Structure

External Identifiers

TTD  
DrugBank   DB00167
ChEMBL   CHEMBL1233584
IUPHAR/BPS  
PharmaGKB   PA164750430
KEGG Drug   D00065
PubChem CID   0
ChEBI   58045
CAS Number  73-32-5

Drug Properties

Molecular Weight  131.09
ALogP  -1.2501
MLogP  1.79
XLogP  -1.6
HDA  3
HBD  2
Rotatable Bonds  7
TPSA  63.32
RO5 Violation  0