Drug Information

Drug ID:  NPD9212
Drug Name:  
Molecular Formula:  C7H13NO3
Canonical SMILES:  COC(=O)C1(N)CCOCC1
Standard InCHI:  InChI=1S/C7H13NO3/c1-10-6(9)7(8)2-4-11-5-3-7/h2-5,8H2,1H3
Standard InCHIKey:  AZFBPYNPITWILD-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9212

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 0.678 NPC190385
Remote Similarity 0.625 NPC174246
Remote Similarity 0.625 NPC226027
Remote Similarity 0.625 NPC43204
Remote Similarity 0.625 NPC84636
Remote Similarity 0.6182 NPC136159
Remote Similarity 0.6122 NPC9294
Remote Similarity 0.6034 NPC155512
Remote Similarity 0.5965 NPC62045
Remote Similarity 0.5965 NPC245027
Remote Similarity 0.5965 NPC162620
Remote Similarity 0.5926 NPC126925
Remote Similarity 0.5926 NPC132307
Remote Similarity 0.5926 NPC325097
Remote Similarity 0.5833 NPC99700
Remote Similarity 0.5818 NPC118459
Remote Similarity 0.5818 NPC327698
Remote Similarity 0.5745 NPC21374
Remote Similarity 0.5741 NPC107645
Remote Similarity 0.5714 NPC133771
Remote Similarity 0.5686 NPC14608
Remote Similarity 0.566 NPC168375
Remote Similarity 0.566 NPC326992
Remote Similarity 0.566 NPC121517
Remote Similarity 0.5625 NPC12904
Remote Similarity 0.5614 NPC181588

Drug Structure

External Identifiers

TTD   DNCL003116
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   43811077
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  159.09
ALogP  -1.7305
MLogP  1.79
XLogP  -0.757
HDA  4
HBD  1
Rotatable Bonds  4
TPSA  61.55
RO5 Violation  0