Drug Information

Drug ID:  NPD4272
Drug Name:  dopropidil
Molecular Formula:  C20H35NO2
Canonical SMILES:  CC#CC1(CCCCC1)OCC(N1CCCC1)COCC(C)C
Standard InCHI:  InChI=1S/C20H35NO2/c1-4-10-20(11-6-5-7-12-20)23-17-19(16-22-15-18(2)3)21-13-8-9-14-21/h18-19H,5-9,11-17H2,1-3H3
Standard InCHIKey:  FITWYAUFKJXWPL-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4272

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 NPC319991
Remote Similarity 0.5921 NPC171850
Remote Similarity 0.5857 NPC471443
Remote Similarity 0.5857 NPC471605
Remote Similarity 0.5802 NPC477002
Remote Similarity 0.5773 NPC124554
Remote Similarity 0.5773 NPC5864
Remote Similarity 0.5773 NPC301148
Remote Similarity 0.5745 NPC313821
Remote Similarity 0.573 NPC52533
Remote Similarity 0.5714 NPC216090
Remote Similarity 0.5694 NPC471421
Remote Similarity 0.5694 NPC233364
Remote Similarity 0.5667 NPC322966
Remote Similarity 0.5663 NPC473741
Remote Similarity 0.5663 NPC233108
Remote Similarity 0.5663 NPC477145
Remote Similarity 0.5658 NPC238646
Remote Similarity 0.5657 NPC124549
Remote Similarity 0.5652 NPC178263
Remote Similarity 0.5652 NPC277072
Remote Similarity 0.5634 NPC293551
Remote Similarity 0.5604 NPC323156

Drug Structure

External Identifiers

TTD   DIB004791
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  321.27
ALogP  0.3042
MLogP  3.33
XLogP  3.752
HDA  3
HBD  0
Rotatable Bonds  10
TPSA  21.7
RO5 Violation  0