Drug Information

Drug ID:  NPD1547
Drug Name:  
Molecular Formula:  C15H12O2
Canonical SMILES:  O=C1CC(Oc2c1cccc2)c1ccccc1
Standard InCHI:  "InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2"
Standard InCHIKey:  ZONYXWQDUYMKFB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1547

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 NPC314329
High Similarity 1.0 NPC73435
High Similarity 1.0 NPC567559
High Similarity 1.0 NPC603208
High Similarity 1.0 NPC607733
Remote Similarity 0.6905 NPC485642
Remote Similarity 0.6905 NPC512582
Remote Similarity 0.6905 NPC602528
Remote Similarity 0.6905 NPC611561
Remote Similarity 0.675 NPC228184
Remote Similarity 0.6591 NPC476480
Remote Similarity 0.6591 NPC84585
Remote Similarity 0.6591 NPC185752
Remote Similarity 0.6591 NPC602466
Remote Similarity 0.6136 NPC551799
Remote Similarity 0.6047 NPC210809
Remote Similarity 0.6047 NPC231410
Remote Similarity 0.6 NPC159051
Remote Similarity 0.6 NPC569028
Remote Similarity 0.5833 NPC99597
Remote Similarity 0.5686 NPC512939
Remote Similarity 0.5682 NPC186598
Remote Similarity 0.5682 NPC564631
Remote Similarity 0.5652 NPC265871
Remote Similarity 0.5652 NPC108860
Remote Similarity 0.5652 NPC205093
Remote Similarity 0.5652 NPC24105
Remote Similarity 0.5652 NPC317827
Remote Similarity 0.5652 NPC51129
Remote Similarity 0.5652 NPC552647
Remote Similarity 0.5652 NPC606707
Remote Similarity 0.5476 NPC486692
Remote Similarity 0.5435 NPC329225
Remote Similarity 0.5435 NPC147686
Remote Similarity 0.5435 NPC151898
Remote Similarity 0.5435 NPC609694
Remote Similarity 0.5417 NPC243083
Remote Similarity 0.5417 NPC13768
Remote Similarity 0.5417 NPC267732
Remote Similarity 0.5417 NPC287246
Remote Similarity 0.5417 NPC265310
Remote Similarity 0.5417 NPC204515
Remote Similarity 0.5417 NPC169454
Remote Similarity 0.5417 NPC530034
Remote Similarity 0.5417 NPC603415
Remote Similarity 0.5417 NPC612073
Remote Similarity 0.5319 NPC241076
Remote Similarity 0.5319 NPC516166
Remote Similarity 0.5306 NPC150648
Remote Similarity 0.5306 NPC204736
Remote Similarity 0.5306 NPC95427
Remote Similarity 0.5306 NPC312391
Remote Similarity 0.5306 NPC235117
Remote Similarity 0.5306 NPC606103
Remote Similarity 0.5208 NPC22467
Remote Similarity 0.52 NPC255106
Remote Similarity 0.52 NPC482119
Remote Similarity 0.52 NPC235165
Remote Similarity 0.52 NPC482120
Remote Similarity 0.52 NPC254453
Remote Similarity 0.52 NPC317026
Remote Similarity 0.52 NPC533814
Remote Similarity 0.52 NPC544960
Remote Similarity 0.52 NPC551058
Remote Similarity 0.5111 NPC13851
Remote Similarity 0.5111 NPC193968
Remote Similarity 0.5094 NPC472409
Remote Similarity 0.5094 NPC239445
Remote Similarity 0.5094 NPC503570
Remote Similarity 0.5094 NPC511314
Remote Similarity 0.5094 NPC518664
Remote Similarity 0.5094 NPC550964

Drug Structure

External Identifiers

TTD   DNC000651
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10251
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  224.08
ALogP  -0.4335
MLogP  2.89
XLogP  4.63
HDA  1
HBD  0
Rotatable Bonds  1
TPSA  26.3
RO5 Violation  0