Drug Information

Drug ID:  NPD9463
Drug Name:  Choline Alfoscerate
Molecular Formula:  C8H20NO6P
Canonical SMILES:  OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O
Standard InCHI:  "InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1"
Standard InCHIKey:  SUHOQUVVVLNYQR-MRVPVSSYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9463

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 NPC81384
High Similarity 1.0 NPC611689
Remote Similarity 0.6216 NPC491221
Remote Similarity 0.5667 NPC321454
Remote Similarity 0.5455 NPC321455
Remote Similarity 0.5455 NPC568108
Remote Similarity 0.5333 NPC170963
Remote Similarity 0.5333 NPC324165
Remote Similarity 0.5333 NPC114640
Remote Similarity 0.5333 NPC126366
Remote Similarity 0.5333 NPC327088
Remote Similarity 0.5333 NPC33267
Remote Similarity 0.5333 NPC169976
Remote Similarity 0.5333 NPC326373
Remote Similarity 0.5333 NPC321909
Remote Similarity 0.5333 NPC536831
Remote Similarity 0.5333 NPC579362
Remote Similarity 0.5333 NPC608333
Remote Similarity 0.5333 NPC606305
Remote Similarity 0.5135 NPC63804
Remote Similarity 0.5135 NPC482657
Remote Similarity 0.5135 NPC482659
Remote Similarity 0.5135 NPC482658
Remote Similarity 0.5111 NPC328786
Remote Similarity 0.5111 NPC201338
Remote Similarity 0.5111 NPC555160

Drug Structure

External Identifiers

TTD  
DrugBank   DB04660
ChEMBL   CHEMBL1567463
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D07349
PubChem CID   0
ChEBI   16870
CAS Number  28319-77-9

Drug Properties

Molecular Weight  257.1
ALogP  -2.9868
MLogP  1.46
XLogP  -2.928
HDA  6
HBD  2
Rotatable Bonds  14
TPSA  108.86
RO5 Violation  0