Drug Information

Drug ID:  NPD319
Drug Name:  Limonene
Molecular Formula:  C10H16
Canonical SMILES:  CC1=CC[C@@H](CC1)C(=C)C
Standard InCHI:  InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
Standard InCHIKey:  XMGQYMWWDOXHJM-JTQLQIEISA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD319

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

Drug Structure

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External Identifiers

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

Drug Properties

Molecular Weight  136.13
ALogP  2.1424
MLogP  2.56
XLogP  3.729
HDA  0
HBD  0
Rotatable Bonds  3
TPSA  0
RO5 Violation  0