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:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1085

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 0.8879 NPC256849
High Similarity 0.8618 NPC109322
High Similarity 0.8548 NPC180493
Intermediate Similarity 0.8403 NPC303899
Intermediate Similarity 0.8209 NPC226184
Intermediate Similarity 0.8209 NPC76544
Intermediate Similarity 0.8209 NPC167285
Intermediate Similarity 0.8145 NPC252603
Intermediate Similarity 0.8083 NPC47936
Intermediate Similarity 0.7823 NPC148385
Intermediate Similarity 0.7769 NPC75131
Intermediate Similarity 0.7638 NPC158847
Intermediate Similarity 0.7422 NPC278549
Intermediate Similarity 0.7347 NPC321052
Intermediate Similarity 0.7054 NPC199790
Remote Similarity 0.696 NPC476099
Remote Similarity 0.6935 NPC476561
Remote Similarity 0.6645 NPC326694
Remote Similarity 0.6562 NPC476562
Remote Similarity 0.6512 NPC119133
Remote Similarity 0.6231 NPC10466
Remote Similarity 0.6226 NPC472833
Remote Similarity 0.6207 NPC246193
Remote Similarity 0.6202 NPC174114
Remote Similarity 0.6202 NPC87981
Remote Similarity 0.6159 NPC317821
Remote Similarity 0.6111 NPC472832
Remote Similarity 0.6111 NPC18308
Remote Similarity 0.6107 NPC320818
Remote Similarity 0.6061 NPC476564
Remote Similarity 0.6053 NPC209525
Remote Similarity 0.6053 NPC161659
Remote Similarity 0.6048 NPC290959
Remote Similarity 0.5987 NPC210947
Remote Similarity 0.5986 NPC104011
Remote Similarity 0.5985 NPC41958
Remote Similarity 0.5974 NPC314152
Remote Similarity 0.5974 NPC229974
Remote Similarity 0.5965 NPC164845
Remote Similarity 0.5962 NPC189068
Remote Similarity 0.596 NPC470141
Remote Similarity 0.5928 NPC325906
Remote Similarity 0.5924 NPC309832
Remote Similarity 0.5924 NPC219313
Remote Similarity 0.5921 NPC33996
Remote Similarity 0.5897 NPC156461
Remote Similarity 0.5897 NPC21448
Remote Similarity 0.5897 NPC107374
Remote Similarity 0.5894 NPC470140
Remote Similarity 0.5882 NPC470139
Remote Similarity 0.5882 NPC129756
Remote Similarity 0.5868 NPC324484
Remote Similarity 0.586 NPC164665
Remote Similarity 0.5849 NPC136349
Remote Similarity 0.5839 NPC470138
Remote Similarity 0.5828 NPC126634
Remote Similarity 0.5823 NPC269827
Remote Similarity 0.5796 NPC89139
Remote Similarity 0.5786 NPC121222
Remote Similarity 0.5782 NPC144223
Remote Similarity 0.5776 NPC161224
Remote Similarity 0.5767 NPC60537
Remote Similarity 0.5753 NPC248007
Remote Similarity 0.5741 NPC328479
Remote Similarity 0.5732 NPC217656
Remote Similarity 0.5725 NPC312187
Remote Similarity 0.5725 NPC4837
Remote Similarity 0.5704 NPC18335
Remote Similarity 0.5697 NPC239737
Remote Similarity 0.5695 NPC57279
Remote Similarity 0.5679 NPC185991
Remote Similarity 0.5679 NPC211025
Remote Similarity 0.5679 NPC85689
Remote Similarity 0.5677 NPC296437
Remote Similarity 0.5672 NPC273327
Remote Similarity 0.5671 NPC174802
Remote Similarity 0.5663 NPC195140
Remote Similarity 0.5655 NPC470142
Remote Similarity 0.5644 NPC207633
Remote Similarity 0.5644 NPC321814
Remote Similarity 0.5644 NPC472816
Remote Similarity 0.5641 NPC286696
Remote Similarity 0.5641 NPC470266
Remote Similarity 0.5625 NPC327579
Remote Similarity 0.5621 NPC262926
Remote Similarity 0.561 NPC302778
Remote Similarity 0.561 NPC130586
Remote Similarity 0.561 NPC164952
Remote Similarity 0.561 NPC212551
Remote Similarity 0.5602 NPC226245
Remote Similarity 0.5602 NPC93365

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