Drug Information

Drug ID:  NPD616
Drug Name:  
Molecular Formula:  C11H19NO
Canonical SMILES:  CN1CCC2(CC1)CC(=C)[C@H](O2)C
Standard InCHI:  InChI=1S/C11H19NO/c1-9-8-11(13-10(9)2)4-6-12(3)7-5-11/h10H,1,4-8H2,2-3H3/t10-/m1/s1
Standard InCHIKey:  HDTOQYUZMCNTBZ-SNVBAGLBSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD616

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
Remote Similarity 0.6354 NPC44514
Remote Similarity 0.6341 NPC471768
Remote Similarity 0.6289 NPC93179
Remote Similarity 0.6222 NPC110875
Remote Similarity 0.6222 NPC299808
Remote Similarity 0.6222 NPC72183
Remote Similarity 0.6222 NPC118844
Remote Similarity 0.6197 NPC319991
Remote Similarity 0.6146 NPC473289
Remote Similarity 0.602 NPC75523
Remote Similarity 0.602 NPC133420
Remote Similarity 0.5942 NPC277072
Remote Similarity 0.5942 NPC178263
Remote Similarity 0.5895 NPC241426
Remote Similarity 0.589 NPC143810
Remote Similarity 0.589 NPC83838
Remote Similarity 0.5851 NPC150041
Remote Similarity 0.5844 NPC327815
Remote Similarity 0.5833 NPC270813
Remote Similarity 0.5758 NPC279833
Remote Similarity 0.5758 NPC80439
Remote Similarity 0.5758 NPC6271
Remote Similarity 0.5758 NPC173690
Remote Similarity 0.5732 NPC470994
Remote Similarity 0.573 NPC75810
Remote Similarity 0.5729 NPC476344
Remote Similarity 0.5714 NPC314792
Remote Similarity 0.57 NPC64168
Remote Similarity 0.5696 NPC23721
Remote Similarity 0.5607 NPC304646
Remote Similarity 0.5607 NPC28280
Remote Similarity 0.56 NPC127824

Drug Structure

External Identifiers

TTD   DIB012256
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10313386
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  181.15
ALogP  -0.0423
MLogP  2.45
XLogP  1.022
HDA  2
HBD  0
Rotatable Bonds  2
TPSA  12.47
RO5 Violation  0