Drug Information

Drug ID:  NPD9210
Drug Name:  PX-12
Molecular Formula:  C7H12N2S2
Canonical SMILES:  CCC(SSc1ncc[nH]1)C
Standard InCHI:  InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)
Standard InCHIKey:  BPBPYQWMFCTCNG-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9210

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
Intermediate Similarity 0.8488 NPC237936
Intermediate Similarity 0.766 NPC190949
Intermediate Similarity 0.7576 NPC9639
Intermediate Similarity 0.7103 NPC155498
Intermediate Similarity 0.7075 NPC111132
Remote Similarity 0.6574 NPC187191
Remote Similarity 0.6574 NPC326248
Remote Similarity 0.6522 NPC327613
Remote Similarity 0.6321 NPC51000
Remote Similarity 0.6083 NPC68938
Remote Similarity 0.5909 NPC476128
Remote Similarity 0.5906 NPC180462
Remote Similarity 0.5893 NPC332382
Remote Similarity 0.5873 NPC15566
Remote Similarity 0.5846 NPC25465
Remote Similarity 0.5769 NPC243319
Remote Similarity 0.5725 NPC235501
Remote Similarity 0.5652 NPC273327

Drug Structure

External Identifiers

TTD   DCL000205
DrugBank   DB05448
ChEMBL   CHEMBL406050
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   219104
ChEBI   94291
CAS Number  

Drug Properties

Molecular Weight  188.04
ALogP  0.525
MLogP  1.79
XLogP  1.946
HDA  2
HBD  1
Rotatable Bonds  6
TPSA  79.28
RO5 Violation  0