Drug Information

Drug ID:  NPD9023
Drug Name:  
Molecular Formula:  C6H13NO3
Canonical SMILES:  C[C@@H]([C@@H]([C@@H](C(=O)O)N)C)O
Standard InCHI:  "InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1"
Standard InCHIKey:  OSCCDBFHNMXNME-YUPRTTJUSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9023

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 NPC56867
High Similarity 1.0 NPC255204
High Similarity 1.0 NPC190385
High Similarity 1.0 NPC608365
Remote Similarity 0.6818 NPC196676
Remote Similarity 0.6818 NPC270805
Remote Similarity 0.6818 NPC93888
Remote Similarity 0.6818 NPC604873
Remote Similarity 0.6667 NPC324808
Remote Similarity 0.6667 NPC132307
Remote Similarity 0.6667 NPC126925
Remote Similarity 0.6667 NPC140823
Remote Similarity 0.6667 NPC168081
Remote Similarity 0.6667 NPC602461
Remote Similarity 0.6667 NPC611850
Remote Similarity 0.6087 NPC325741
Remote Similarity 0.6 NPC116709
Remote Similarity 0.6 NPC21290
Remote Similarity 0.6 NPC272614
Remote Similarity 0.6 NPC7208
Remote Similarity 0.6 NPC605942
Remote Similarity 0.5833 NPC84636
Remote Similarity 0.5833 NPC98163
Remote Similarity 0.5833 NPC226027
Remote Similarity 0.5833 NPC89042
Remote Similarity 0.5833 NPC174246
Remote Similarity 0.5833 NPC43204
Remote Similarity 0.5833 NPC607410
Remote Similarity 0.5652 NPC226265
Remote Similarity 0.5652 NPC219143
Remote Similarity 0.5652 NPC317120
Remote Similarity 0.5652 NPC254482
Remote Similarity 0.5652 NPC110533
Remote Similarity 0.5652 NPC599894
Remote Similarity 0.5652 NPC611396
Remote Similarity 0.5652 NPC611872
Remote Similarity 0.56 NPC15417
Remote Similarity 0.56 NPC84850
Remote Similarity 0.5556 NPC579382
Remote Similarity 0.5417 NPC297124
Remote Similarity 0.5417 NPC317691
Remote Similarity 0.5385 NPC283312
Remote Similarity 0.5385 NPC493608
Remote Similarity 0.5385 NPC542276
Remote Similarity 0.5385 NPC584408
Remote Similarity 0.5357 NPC7521
Remote Similarity 0.5357 NPC592515
Remote Similarity 0.5217 NPC315349
Remote Similarity 0.5217 NPC63621
Remote Similarity 0.5217 NPC326992
Remote Similarity 0.5217 NPC140800
Remote Similarity 0.5217 NPC320262
Remote Similarity 0.5217 NPC121517
Remote Similarity 0.5217 NPC326501
Remote Similarity 0.5217 NPC168375
Remote Similarity 0.5217 NPC493325
Remote Similarity 0.5217 NPC500332
Remote Similarity 0.5217 NPC600066
Remote Similarity 0.52 NPC245027
Remote Similarity 0.52 NPC43169
Remote Similarity 0.52 NPC162620
Remote Similarity 0.52 NPC327895
Remote Similarity 0.52 NPC62045
Remote Similarity 0.52 NPC112224
Remote Similarity 0.52 NPC602393
Remote Similarity 0.52 NPC604906
Remote Similarity 0.52 NPC609420
Remote Similarity 0.52 NPC611834
Remote Similarity 0.5185 NPC561975

Drug Structure

External Identifiers

TTD   DIB007238
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918732
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  147.09
ALogP  -1.4728
MLogP  1.68
XLogP  -2.841
HDA  4
HBD  3
Rotatable Bonds  8
TPSA  83.55
RO5 Violation  0