Drug Information

Drug ID:  NPD833
Drug Name:  Thiamylal
Molecular Formula:  C12H18N2O2S
Canonical SMILES:  CCCC(C1(CC=C)C(=NC(=S)N=C1O)O)C
Standard InCHI:  InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
Standard InCHIKey:  XLOMZPUITCYLMJ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD833

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
High Similarity 0.9167 NPC21848
High Similarity 0.9167 NPC124849
Remote Similarity 0.6145 NPC224072
Remote Similarity 0.5952 NPC39966
Remote Similarity 0.5942 NPC39068
Remote Similarity 0.5806 NPC15162
Remote Similarity 0.5783 NPC471597
Remote Similarity 0.5775 NPC321030
Remote Similarity 0.5694 NPC325550
Remote Similarity 0.5694 NPC326524
Remote Similarity 0.5694 NPC329003
Remote Similarity 0.5692 NPC87359
Remote Similarity 0.5692 NPC180402
Remote Similarity 0.5672 NPC214584
Remote Similarity 0.5672 NPC261571
Remote Similarity 0.5672 NPC26906
Remote Similarity 0.5663 NPC79704

Drug Structure

External Identifiers

TTD   DAP000684
DrugBank   DB01154
ChEMBL   CHEMBL440
IUPHAR/BPS   7305
PharmaGKB   PA164746997
KEGG Drug   D06106
PubChem CID   3032285
ChEBI   9536
CAS Number  77-27-0

Drug Properties

Molecular Weight  254.11
ALogP  0.6496
MLogP  2.23
XLogP  2.817
HDA  4
HBD  2
Rotatable Bonds  9
TPSA  97.27
RO5 Violation  0