Drug Information

Drug ID:  NPD386
Drug Name:  Terpin Hydrate
Molecular Formula:  C10H20O2.H2O
Canonical SMILES:  CC1(O)CCC(CC1)C(O)(C)C.O
Standard InCHI:  "InChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2"
Standard InCHIKey:  JGKJMBOJWVAMIJ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD386

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 NPC108441
High Similarity 1.0 NPC77550
High Similarity 1.0 NPC601369
High Similarity 1.0 NPC599848
Remote Similarity 0.619 NPC317144
Remote Similarity 0.6 NPC321488
Remote Similarity 0.5652 NPC320455
Remote Similarity 0.5652 NPC199313
Remote Similarity 0.55 NPC116338
Remote Similarity 0.55 NPC546318
Remote Similarity 0.5455 NPC57605
Remote Similarity 0.5455 NPC257066
Remote Similarity 0.5455 NPC100445
Remote Similarity 0.5263 NPC524494

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  172.15
ALogP  0.5444
MLogP  2.34
XLogP  1.577
HDA  2
HBD  2
Rotatable Bonds  6
TPSA  40.46
RO5 Violation  0