Drug Information

Drug ID:  NPD9301
Drug Name:  Ethchlorvynol
Molecular Formula:  C7H9ClO
Canonical SMILES:  CCC(C#C)(/C=C/Cl)O
Standard InCHI:  InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+
Standard InCHIKey:  ZEHYJZXQEQOSON-AATRIKPKSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9301

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 0.6304 NPC56917
Remote Similarity 0.6047 NPC81989
Remote Similarity 0.6042 NPC88079
Remote Similarity 0.6042 NPC68889
Remote Similarity 0.6042 NPC180871
Remote Similarity 0.6042 NPC194586
Remote Similarity 0.6042 NPC209279
Remote Similarity 0.6042 NPC51758
Remote Similarity 0.6042 NPC67761
Remote Similarity 0.6042 NPC108494
Remote Similarity 0.5778 NPC79544
Remote Similarity 0.5745 NPC306850

Drug Structure

External Identifiers

TTD   DAP000163
DrugBank  
ChEMBL  
IUPHAR/BPS   7180
PharmaGKB  
KEGG Drug  
PubChem CID   5281077
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  144.03
ALogP  0.5453
MLogP  2.01
XLogP  1.83
HDA  1
HBD  1
Rotatable Bonds  5
TPSA  20.23
RO5 Violation  0