Drug Information

Drug ID:  NPD9545
Drug Name:  Ethylparaben
Molecular Formula:  C9H10O3
Canonical SMILES:  CCOC(=O)c1ccc(cc1)O
Standard InCHI:  "InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3"
Standard InCHIKey:  NUVBSKCKDOMJSU-UHFFFAOYSA-N
Max Developmental Stage:  Pre-clinical
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9545

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 NPC27633
High Similarity 1.0 NPC602455
Intermediate Similarity 0.7742 NPC94298
Intermediate Similarity 0.7742 NPC515199
Intermediate Similarity 0.7742 NPC604219
Remote Similarity 0.6897 NPC131192
Remote Similarity 0.6897 NPC490874
Remote Similarity 0.6897 NPC604401
Remote Similarity 0.6875 NPC226855
Remote Similarity 0.6765 NPC532988
Remote Similarity 0.6667 NPC557794
Remote Similarity 0.6667 NPC607895
Remote Similarity 0.6216 NPC496005
Remote Similarity 0.6216 NPC516463
Remote Similarity 0.6216 NPC519805
Remote Similarity 0.6154 NPC517702
Remote Similarity 0.6 NPC249912
Remote Similarity 0.5897 NPC142131
Remote Similarity 0.5806 NPC56161
Remote Similarity 0.5789 NPC513301
Remote Similarity 0.5789 NPC606519
Remote Similarity 0.5758 NPC1321
Remote Similarity 0.5758 NPC531402
Remote Similarity 0.5758 NPC602918
Remote Similarity 0.5714 NPC499610
Remote Similarity 0.5714 NPC528618
Remote Similarity 0.5714 NPC579193
Remote Similarity 0.5625 NPC317153
Remote Similarity 0.5581 NPC534627
Remote Similarity 0.5429 NPC94637
Remote Similarity 0.5366 NPC184219
Remote Similarity 0.5349 NPC505720
Remote Similarity 0.5333 NPC321901
Remote Similarity 0.5333 NPC542656
Remote Similarity 0.5294 NPC504814
Remote Similarity 0.5294 NPC602256
Remote Similarity 0.5278 NPC522240
Remote Similarity 0.5278 NPC559446
Remote Similarity 0.5278 NPC600193
Remote Similarity 0.5135 NPC516495
Remote Similarity 0.5116 NPC2596

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  166.06
ALogP  -0.1987
MLogP  2.12
XLogP  1.814
HDA  2
HBD  1
Rotatable Bonds  5
TPSA  46.53
RO5 Violation  0