Drug Information

Drug ID:  NPD727
Drug Name:  S-18616
Molecular Formula:  C12H13ClN2O
Canonical SMILES:  N=C1OCC2(N1)CCc1c(C2)c(Cl)ccc1
Standard InCHI:  InChI=1S/C12H13ClN2O/c13-10-3-1-2-8-4-5-12(6-9(8)10)7-16-11(14)15-12/h1-3H,4-7H2,(H2,14,15)
Standard InCHIKey:  OAXNLMLMEYQSSS-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD727

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
Remote Similarity 0.6143 NPC320656
Remote Similarity 0.6015 NPC474559
Remote Similarity 0.5944 NPC326232
Remote Similarity 0.5839 NPC24777
Remote Similarity 0.5839 NPC40488
Remote Similarity 0.5797 NPC313981
Remote Similarity 0.5793 NPC273830
Remote Similarity 0.5746 NPC471310
Remote Similarity 0.5745 NPC113099
Remote Similarity 0.5736 NPC322040
Remote Similarity 0.5704 NPC226778
Remote Similarity 0.5704 NPC101139
Remote Similarity 0.5704 NPC147000
Remote Similarity 0.5704 NPC304761
Remote Similarity 0.5704 NPC150254
Remote Similarity 0.5692 NPC108339
Remote Similarity 0.5677 NPC478140
Remote Similarity 0.5672 NPC327226
Remote Similarity 0.5643 NPC269340
Remote Similarity 0.5615 NPC469330
Remote Similarity 0.56 NPC477937

Drug Structure

External Identifiers

TTD   DIB013920
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
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Drug Properties

Molecular Weight  236.07
ALogP  1.1844
MLogP  2.34
XLogP  3.505
HDA  3
HBD  2
Rotatable Bonds  1
TPSA  45.11
RO5 Violation  0