Drug Information

Drug ID:  NPD9472
Drug Name:  Oltipraz
Molecular Formula:  C8H6N2S3
Canonical SMILES:  S=c1ssc(c1C)c1cnccn1
Standard InCHI:  InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
Standard InCHIKey:  CKNAQFVBEHDJQV-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9472

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 0.7449 NPC262236
Intermediate Similarity 0.7423 NPC76536
Intermediate Similarity 0.7363 NPC100312
Intermediate Similarity 0.7283 NPC270637
Intermediate Similarity 0.7273 NPC277608
Intermediate Similarity 0.7174 NPC204104
Remote Similarity 0.6379 NPC231655
Remote Similarity 0.6102 NPC76540
Remote Similarity 0.6066 NPC473901
Remote Similarity 0.6 NPC83987
Remote Similarity 0.595 NPC27802
Remote Similarity 0.5938 NPC265605
Remote Similarity 0.5938 NPC48564
Remote Similarity 0.5938 NPC182570
Remote Similarity 0.5934 NPC284039
Remote Similarity 0.5934 NPC229
Remote Similarity 0.5889 NPC158948
Remote Similarity 0.5854 NPC235843
Remote Similarity 0.5846 NPC46358
Remote Similarity 0.5833 NPC470111
Remote Similarity 0.5833 NPC179787
Remote Similarity 0.5833 NPC201380
Remote Similarity 0.5793 NPC321911
Remote Similarity 0.5781 NPC11863
Remote Similarity 0.578 NPC14223
Remote Similarity 0.5772 NPC149621
Remote Similarity 0.5772 NPC215597
Remote Similarity 0.5764 NPC63545
Remote Similarity 0.5724 NPC469811
Remote Similarity 0.5682 NPC27740
Remote Similarity 0.5649 NPC56856
Remote Similarity 0.5625 NPC471402
Remote Similarity 0.5625 NPC240136
Remote Similarity 0.5625 NPC297486
Remote Similarity 0.5606 NPC290094

Drug Structure

External Identifiers

TTD   DIB013174
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  225.97
ALogP  2.4242
MLogP  1.79
XLogP  0.755
HDA  2
HBD  0
Rotatable Bonds  2
TPSA  108.47
RO5 Violation  0