Drug Information

Drug ID:  NPD311
Drug Name:  Pseudoephedrine Sulfate
Molecular Formula:  C10H15NO.H2O4S
Canonical SMILES:  OS(=O)(=O)O.CN[C@H]([C@H](c1ccccc1)O)C
Standard InCHI:  "InChI=1S/C10H15NO.H2O4S/c1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h3-8,10-12H,1-2H3;(H2,1,2,3,4)/t8-,10+;/m0./s1"
Standard InCHIKey:  XVPDSDYVNYOVMP-KXNXZCPBSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD311

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
Intermediate Similarity 0.8 NPC147000
Intermediate Similarity 0.8 NPC226778
Intermediate Similarity 0.8 NPC304078
Intermediate Similarity 0.8 NPC304761
Intermediate Similarity 0.8 NPC286400
Intermediate Similarity 0.8 NPC599866
Intermediate Similarity 0.8 NPC606653
Intermediate Similarity 0.8 NPC607075
Intermediate Similarity 0.8 NPC611822
Intermediate Similarity 0.7742 NPC150254
Remote Similarity 0.5455 NPC164514
Remote Similarity 0.5455 NPC303611
Remote Similarity 0.5455 NPC108606
Remote Similarity 0.5455 NPC199972
Remote Similarity 0.5455 NPC603328
Remote Similarity 0.5455 NPC611672

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  165.12
ALogP  -0.8279
MLogP  2.34
XLogP  2.52
HDA  2
HBD  2
Rotatable Bonds  6
TPSA  32.26
RO5 Violation  0