Drug Information

Drug ID:  NPD9659
Drug Name:  Acetylcarnitine
Molecular Formula:  C9H17NO4
Canonical SMILES:  OC(=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/p+1/t8-/m1/s1
Standard InCHIKey:  RDHQFKQIGNGIED-MRVPVSSYSA-O
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9659

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 0.9412 NPC35816
High Similarity 0.9412 NPC325180
High Similarity 0.8654 NPC295832
High Similarity 0.8654 NPC27359
High Similarity 0.8654 NPC198398
Intermediate Similarity 0.7619 NPC325117
Intermediate Similarity 0.7619 NPC322319
Intermediate Similarity 0.7619 NPC326651
Remote Similarity 0.6964 NPC327542
Remote Similarity 0.6471 NPC1591
Remote Similarity 0.6471 NPC229838
Remote Similarity 0.6406 NPC473599
Remote Similarity 0.6349 NPC293551
Remote Similarity 0.6271 NPC270805
Remote Similarity 0.6271 NPC93888
Remote Similarity 0.6143 NPC10716
Remote Similarity 0.6061 NPC177191
Remote Similarity 0.6056 NPC474298
Remote Similarity 0.6056 NPC475808
Remote Similarity 0.6056 NPC29598
Remote Similarity 0.6056 NPC474299
Remote Similarity 0.6056 NPC473985
Remote Similarity 0.6056 NPC212866
Remote Similarity 0.6056 NPC28348
Remote Similarity 0.6029 NPC145658
Remote Similarity 0.5974 NPC473984
Remote Similarity 0.5972 NPC478256
Remote Similarity 0.5962 NPC250870
Remote Similarity 0.5962 NPC191084
Remote Similarity 0.5962 NPC168052
Remote Similarity 0.5932 NPC181588
Remote Similarity 0.5904 NPC52533
Remote Similarity 0.589 NPC126366
Remote Similarity 0.589 NPC169976
Remote Similarity 0.589 NPC324165
Remote Similarity 0.589 NPC114640
Remote Similarity 0.589 NPC170963
Remote Similarity 0.589 NPC33267
Remote Similarity 0.5753 NPC477642
Remote Similarity 0.575 NPC246005
Remote Similarity 0.5733 NPC178919
Remote Similarity 0.5733 NPC263281
Remote Similarity 0.5714 NPC472609
Remote Similarity 0.5714 NPC315780
Remote Similarity 0.5714 NPC160661
Remote Similarity 0.5672 NPC471421
Remote Similarity 0.5672 NPC233364
Remote Similarity 0.5667 NPC81384
Remote Similarity 0.5641 NPC316242
Remote Similarity 0.5636 NPC18188
Remote Similarity 0.5616 NPC224700
Remote Similarity 0.5616 NPC320663
Remote Similarity 0.5616 NPC314273
Remote Similarity 0.5616 NPC193280
Remote Similarity 0.5606 NPC278209
Remote Similarity 0.56 NPC477643
Remote Similarity 0.56 NPC477641
Remote Similarity 0.56 NPC320865
Remote Similarity 0.56 NPC54460

Drug Structure

External Identifiers

TTD  
DrugBank   DB08842
ChEMBL   CHEMBL1697733
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   57589
CAS Number  3040-38-8

Drug Properties

Molecular Weight  204.12
ALogP  -1.462
MLogP  1.9
XLogP  -0.52
HDA  4
HBD  1
Rotatable Bonds  11
TPSA  63.6
RO5 Violation  0