Drug Information

Drug ID:  NPD312
Drug Name:  
Molecular Formula:  C10H15NO
Canonical SMILES:  C#CCOC1CN2CCC1CC2
Standard InCHI:  InChI=1S/C10H15NO/c1-2-7-12-10-8-11-5-3-9(10)4-6-11/h1,9-10H,3-8H2
Standard InCHIKey:  XVFJONKUSLSKSW-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD312

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 0.5844 NPC90839
Remote Similarity 0.5833 NPC255050
Remote Similarity 0.5833 NPC127553
Remote Similarity 0.5696 NPC149908
Remote Similarity 0.5696 NPC288415
Remote Similarity 0.5696 NPC31313
Remote Similarity 0.5696 NPC45906
Remote Similarity 0.5672 NPC112398
Remote Similarity 0.5625 NPC93630

Drug Structure

External Identifiers

TTD   DCL000303
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6439491
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  165.12
ALogP  -0.2621
MLogP  2.34
XLogP  0.706
HDA  2
HBD  0
Rotatable Bonds  2
TPSA  12.47
RO5 Violation  0