Drug Information

Drug ID:  NPD1085
Drug Name:  Pentoxifylline
Molecular Formula:  C13H18N4O3
Canonical SMILES:  CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C
Standard InCHI:  "InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3"
Standard InCHIKey:  BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1085

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
Remote Similarity 0.551 NPC256849
Remote Similarity 0.551 NPC599846

Drug Structure

External Identifiers

TTD   DAP000048
DrugBank   DB00806
ChEMBL   CHEMBL628
IUPHAR/BPS   7095
PharmaGKB   PA450864
KEGG Drug   D00501
PubChem CID   4740
ChEBI   7986
CAS Number  

Drug Properties

Molecular Weight  278.14
ALogP  -1.3169
MLogP  2.12
XLogP  -0.104
HDA  7
HBD  0
Rotatable Bonds  8
TPSA  75.51
RO5 Violation  0