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:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9660

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 NPC599835
High Similarity 1.0 NPC111393
Intermediate Similarity 0.7812 NPC320116
Intermediate Similarity 0.7812 NPC322036
Intermediate Similarity 0.7353 NPC325180
Intermediate Similarity 0.7353 NPC320441
Intermediate Similarity 0.7273 NPC328421
Intermediate Similarity 0.7143 NPC318619
Intermediate Similarity 0.7143 NPC528017
Intermediate Similarity 0.7143 NPC318969
Remote Similarity 0.6944 NPC323076
Remote Similarity 0.6757 NPC324918
Remote Similarity 0.6757 NPC317405
Remote Similarity 0.6757 NPC323863
Remote Similarity 0.6757 NPC227250
Remote Similarity 0.6667 NPC316899
Remote Similarity 0.6579 NPC319144
Remote Similarity 0.6579 NPC322319
Remote Similarity 0.6579 NPC326651
Remote Similarity 0.6579 NPC317860
Remote Similarity 0.6579 NPC325117
Remote Similarity 0.6579 NPC329103
Remote Similarity 0.6579 NPC70410
Remote Similarity 0.6579 NPC10241
Remote Similarity 0.6579 NPC329507
Remote Similarity 0.641 NPC568812
Remote Similarity 0.641 NPC316585
Remote Similarity 0.6316 NPC324120
Remote Similarity 0.625 NPC322442
Remote Similarity 0.6176 NPC46294
Remote Similarity 0.6098 NPC320949
Remote Similarity 0.6 NPC323692
Remote Similarity 0.5952 NPC326738
Remote Similarity 0.5854 NPC326344
Remote Similarity 0.5814 NPC324617
Remote Similarity 0.5814 NPC531026
Remote Similarity 0.5814 NPC326171
Remote Similarity 0.5814 NPC497946
Remote Similarity 0.5714 NPC317102
Remote Similarity 0.5682 NPC322764
Remote Similarity 0.5682 NPC590554
Remote Similarity 0.5581 NPC529272
Remote Similarity 0.5581 NPC522501
Remote Similarity 0.5556 NPC328402
Remote Similarity 0.5319 NPC551463
Remote Similarity 0.5319 NPC328395

Drug Structure

External Identifiers

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