Drug Information

Drug ID:  NPD554
Drug Name:  
Molecular Formula:  C11H15NO2
Canonical SMILES:  CNC(Cc1ccc2c(c1)OCO2)C
Standard InCHI:  "InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3"
Standard InCHIKey:  SHXWCVYOXRDMCX-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD554

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
Intermediate Similarity 0.7073 NPC315449
Remote Similarity 0.6579 NPC80241
Remote Similarity 0.6579 NPC301641
Remote Similarity 0.6579 NPC485483
Remote Similarity 0.6389 NPC533791
Remote Similarity 0.6053 NPC606262
Remote Similarity 0.6053 NPC235901
Remote Similarity 0.5952 NPC344161
Remote Similarity 0.5476 NPC496695
Remote Similarity 0.5476 NPC604144
Remote Similarity 0.5455 NPC8483
Remote Similarity 0.5349 NPC40352
Remote Similarity 0.5349 NPC32614
Remote Similarity 0.5349 NPC213711
Remote Similarity 0.5319 NPC249788
Remote Similarity 0.5217 NPC67012
Remote Similarity 0.5217 NPC476748
Remote Similarity 0.5185 NPC488697
Remote Similarity 0.5185 NPC604807
Remote Similarity 0.5111 NPC43085
Remote Similarity 0.5111 NPC26091
Remote Similarity 0.5111 NPC496716
Remote Similarity 0.5111 NPC526184
Remote Similarity 0.5111 NPC528891
Remote Similarity 0.5111 NPC549882
Remote Similarity 0.5111 NPC600801
Remote Similarity 0.5106 NPC521998
Remote Similarity 0.5106 NPC527166
Remote Similarity 0.5106 NPC533615
Remote Similarity 0.5106 NPC564548
Remote Similarity 0.5102 NPC91702
Remote Similarity 0.5102 NPC485480

Drug Structure

External Identifiers

TTD   DNC008888
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   1615
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  193.11
ALogP  -0.5575
MLogP  2.34
XLogP  1.956
HDA  1
HBD  1
Rotatable Bonds  5
TPSA  30.49
RO5 Violation  0