Drug Information

Drug ID:  NPD9660
Drug Name:  Acetylcarnitine
Molecular Formula:  C9H17NO4
Canonical SMILES:  [O-]C(=O)C[C@H](C[N+](C)(C)C)OC(=O)C
Standard InCHI:  InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
Standard InCHIKey:  RDHQFKQIGNGIED-MRVPVSSYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9660

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 NPC35816
High Similarity 1.0 NPC325180
Intermediate Similarity 0.8077 NPC295832
Intermediate Similarity 0.8077 NPC198398
Intermediate Similarity 0.8077 NPC27359
Intermediate Similarity 0.8 NPC322319
Intermediate Similarity 0.8 NPC326651
Intermediate Similarity 0.8 NPC325117
Remote Similarity 0.6875 NPC229838
Remote Similarity 0.6875 NPC1591
Remote Similarity 0.6429 NPC327542
Remote Similarity 0.6418 NPC10716
Remote Similarity 0.6324 NPC29598
Remote Similarity 0.6324 NPC212866
Remote Similarity 0.5972 NPC178919
Remote Similarity 0.5972 NPC263281
Remote Similarity 0.5938 NPC473599
Remote Similarity 0.5873 NPC293551
Remote Similarity 0.5857 NPC224700
Remote Similarity 0.5857 NPC320663
Remote Similarity 0.5763 NPC93888
Remote Similarity 0.5763 NPC270805
Remote Similarity 0.5763 NPC17244
Remote Similarity 0.5753 NPC208657
Remote Similarity 0.5694 NPC33267
Remote Similarity 0.5694 NPC126366
Remote Similarity 0.5694 NPC114640
Remote Similarity 0.5694 NPC170963
Remote Similarity 0.5694 NPC324165
Remote Similarity 0.5694 NPC169976
Remote Similarity 0.5692 NPC319991
Remote Similarity 0.5658 NPC473741
Remote Similarity 0.5658 NPC477145
Remote Similarity 0.5634 NPC475808
Remote Similarity 0.5634 NPC474298
Remote Similarity 0.5634 NPC474299
Remote Similarity 0.5634 NPC473985
Remote Similarity 0.5634 NPC28348
Remote Similarity 0.5616 NPC54460
Remote Similarity 0.5606 NPC177191
Remote Similarity 0.56 NPC217218

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  203.12
ALogP  -2.1398
MLogP  1.9
XLogP  -1.001
HDA  4
HBD  0
Rotatable Bonds  11
TPSA  66.43
RO5 Violation  0