Drug Information

Drug ID:  NPD9378
Drug Name:  Enbucrilate
Molecular Formula:  C8H11NO2
Canonical SMILES:  CCCCOC(=O)C(=C)C#N
Standard InCHI:  InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3
Standard InCHIKey:  JJJFUHOGVZWXNQ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9378

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
Intermediate Similarity 0.7391 NPC159773
Intermediate Similarity 0.7292 NPC312547
Intermediate Similarity 0.7045 NPC65353
Remote Similarity 0.6863 NPC68577
Remote Similarity 0.6731 NPC223675
Remote Similarity 0.66 NPC51329
Remote Similarity 0.6458 NPC281043
Remote Similarity 0.64 NPC40805
Remote Similarity 0.6296 NPC236338
Remote Similarity 0.6296 NPC15789
Remote Similarity 0.6222 NPC63354
Remote Similarity 0.6111 NPC135698
Remote Similarity 0.5957 NPC9290
Remote Similarity 0.5882 NPC190649
Remote Similarity 0.5882 NPC41409
Remote Similarity 0.5849 NPC47946
Remote Similarity 0.5849 NPC26600
Remote Similarity 0.5849 NPC172042
Remote Similarity 0.58 NPC250954
Remote Similarity 0.58 NPC203382
Remote Similarity 0.58 NPC297608
Remote Similarity 0.5741 NPC197467
Remote Similarity 0.5714 NPC166804
Remote Similarity 0.5682 NPC127696
Remote Similarity 0.5652 NPC35371
Remote Similarity 0.5652 NPC168714
Remote Similarity 0.5652 NPC41007
Remote Similarity 0.5652 NPC178643
Remote Similarity 0.56 NPC147824

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  153.08
ALogP  -0.0576
MLogP  2.01
XLogP  1.524
HDA  3
HBD  0
Rotatable Bonds  6
TPSA  50.09
RO5 Violation  0