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:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD833

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC21848
Remote Similarity 0.6944 NPC139510

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