Drug Information

Drug ID:  NPD9442
Drug Name:  
Molecular Formula:  C8H15NO3
Canonical SMILES:  OC(=O)C[C@@H]1OCC(NC1)(C)C
Standard InCHI:  InChI=1S/C8H15NO3/c1-8(2)5-12-6(4-9-8)3-7(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1
Standard InCHIKey:  SEYCKMQSPUVYEF-LURJTMIESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9442

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
Intermediate Similarity 0.7143 NPC325180
Intermediate Similarity 0.7143 NPC35816
Intermediate Similarity 0.7097 NPC27359
Intermediate Similarity 0.7097 NPC198398
Intermediate Similarity 0.7097 NPC295832
Intermediate Similarity 0.7049 NPC327542
Remote Similarity 0.6711 NPC208657
Remote Similarity 0.6667 NPC270805
Remote Similarity 0.6667 NPC93888
Remote Similarity 0.6667 NPC315780
Remote Similarity 0.6486 NPC107224
Remote Similarity 0.6377 NPC204709
Remote Similarity 0.6349 NPC181588
Remote Similarity 0.6286 NPC268927
Remote Similarity 0.6286 NPC276928
Remote Similarity 0.6286 NPC64250
Remote Similarity 0.6234 NPC306973
Remote Similarity 0.6212 NPC200550
Remote Similarity 0.6212 NPC155156
Remote Similarity 0.6197 NPC177191
Remote Similarity 0.6154 NPC185084
Remote Similarity 0.6056 NPC143809
Remote Similarity 0.6056 NPC290106
Remote Similarity 0.6056 NPC193593
Remote Similarity 0.6056 NPC76726
Remote Similarity 0.6 NPC322319
Remote Similarity 0.6 NPC325117
Remote Similarity 0.6 NPC326651
Remote Similarity 0.5921 NPC135539
Remote Similarity 0.5921 NPC196359
Remote Similarity 0.5921 NPC78312
Remote Similarity 0.5921 NPC221764
Remote Similarity 0.5873 NPC198301
Remote Similarity 0.5867 NPC472609
Remote Similarity 0.5844 NPC81647
Remote Similarity 0.5833 NPC18188
Remote Similarity 0.5811 NPC150680
Remote Similarity 0.5811 NPC2432
Remote Similarity 0.5811 NPC22774
Remote Similarity 0.5811 NPC69669
Remote Similarity 0.5811 NPC306462
Remote Similarity 0.5811 NPC218150
Remote Similarity 0.5789 NPC286851
Remote Similarity 0.5789 NPC303798
Remote Similarity 0.5781 NPC329263
Remote Similarity 0.5769 NPC268922
Remote Similarity 0.5765 NPC219340
Remote Similarity 0.5735 NPC202525
Remote Similarity 0.5714 NPC107645
Remote Similarity 0.5714 NPC2801
Remote Similarity 0.5694 NPC245346
Remote Similarity 0.5694 NPC190385
Remote Similarity 0.5694 NPC302003
Remote Similarity 0.5694 NPC11433
Remote Similarity 0.5658 NPC198341
Remote Similarity 0.5658 NPC471892
Remote Similarity 0.5658 NPC142290
Remote Similarity 0.5658 NPC75435
Remote Similarity 0.5658 NPC223386
Remote Similarity 0.5658 NPC471780
Remote Similarity 0.5652 NPC245768
Remote Similarity 0.5647 NPC70574
Remote Similarity 0.5645 NPC121517
Remote Similarity 0.5645 NPC168375
Remote Similarity 0.5645 NPC326992
Remote Similarity 0.5641 NPC471418
Remote Similarity 0.5625 NPC476694
Remote Similarity 0.5625 NPC126925
Remote Similarity 0.5625 NPC325097
Remote Similarity 0.5625 NPC476696
Remote Similarity 0.5625 NPC132307
Remote Similarity 0.5625 NPC476695
Remote Similarity 0.5625 NPC315199
Remote Similarity 0.5618 NPC469363
Remote Similarity 0.5616 NPC473599

Drug Structure

External Identifiers

TTD   DNC001306
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5311429
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  173.11
ALogP  -0.2126
MLogP  1.9
XLogP  -0.122
HDA  4
HBD  2
Rotatable Bonds  5
TPSA  58.56
RO5 Violation  0