Drug Information

Drug ID:  NPD812
Drug Name:  Phendimetrazine
Molecular Formula:  C12H17NO
Canonical SMILES:  C[C@@H]1N(C)CCO[C@H]1c1ccccc1
Standard InCHI:  "InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1"
Standard InCHIKey:  MFOCDFTXLCYLKU-CMPLNLGQSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; DrugBank

  Structural Similarity Between NPASS Natural Products and NPD812

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 NPC521356
Remote Similarity 0.525 NPC14757
Remote Similarity 0.525 NPC176790

Drug Structure

External Identifiers

TTD   DAP000574
DrugBank   DB01579
ChEMBL   CHEMBL1744
IUPHAR/BPS  
PharmaGKB   PA450902
KEGG Drug   D08347
PubChem CID   30487
ChEBI   8059
CAS Number  634-03-7

Drug Properties

Molecular Weight  191.13
ALogP  -0.0649
MLogP  2.56
XLogP  3.068
HDA  2
HBD  0
Rotatable Bonds  3
TPSA  12.47
RO5 Violation  0