Drug Information

Drug ID:  NPD368
Drug Name:  Sobrerol
Molecular Formula:  C10H18O2
Canonical SMILES:  CC1=CC[C@@H](C[C@@H]1O)C(O)(C)C
Standard InCHI:  "InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9-/m0/s1"
Standard InCHIKey:  OMDMTHRBGUBUCO-IUCAKERBSA-N
Max Developmental Stage:  Pre-clinical
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD368

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 NPC321867
High Similarity 1.0 NPC68679
High Similarity 1.0 NPC608256
High Similarity 1.0 NPC603323
Remote Similarity 0.625 NPC513628
Remote Similarity 0.5926 NPC172642
Remote Similarity 0.5714 NPC232247
Remote Similarity 0.5714 NPC251666
Remote Similarity 0.5714 NPC75121
Remote Similarity 0.5714 NPC154466
Remote Similarity 0.5714 NPC86564
Remote Similarity 0.5714 NPC236602
Remote Similarity 0.5526 NPC538763
Remote Similarity 0.5405 NPC227667

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  170.13
ALogP  0.5492
MLogP  2.34
XLogP  0.761
HDA  2
HBD  2
Rotatable Bonds  6
TPSA  40.46
RO5 Violation  0