Drug Information

Drug ID:  NPD9099
Drug Name:  
Molecular Formula:  C6H7N
Canonical SMILES:  Cc1ccccn1
Standard InCHI:  "InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3"
Standard InCHIKey:  BSKHPKMHTQYZBB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9099

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 NPC602844
High Similarity 0.875 NPC148983
High Similarity 0.875 NPC146316
High Similarity 0.875 NPC578506
Remote Similarity 0.6364 NPC313823
Remote Similarity 0.6087 NPC146342
Remote Similarity 0.6087 NPC604086
Remote Similarity 0.5714 NPC156768
Remote Similarity 0.5714 NPC79072
Remote Similarity 0.5714 NPC152469
Remote Similarity 0.5714 NPC524667
Remote Similarity 0.5652 NPC1775
Remote Similarity 0.5455 NPC217226
Remote Similarity 0.5455 NPC209111
Remote Similarity 0.5455 NPC470796
Remote Similarity 0.5455 NPC471895
Remote Similarity 0.5455 NPC544263
Remote Similarity 0.5455 NPC582488
Remote Similarity 0.5455 NPC602480
Remote Similarity 0.5455 NPC604883
Remote Similarity 0.5385 NPC585470
Remote Similarity 0.5263 NPC213774
Remote Similarity 0.5217 NPC307163
Remote Similarity 0.5217 NPC194944

Drug Structure

External Identifiers

TTD   DNCL002618
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   177358
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  93.06
ALogP  0.4395
MLogP  2.01
XLogP  1.897
HDA  1
HBD  0
Rotatable Bonds  1
TPSA  12.89
RO5 Violation  0