Drug Information

Drug ID:  NPD2242
Drug Name:  NST-001
Molecular Formula:  C16H25NS
Canonical SMILES:  C[C@H]1CCCC[C@]1(N1CCCCC1)c1cccs1
Standard InCHI:  InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1
Standard InCHIKey:  DKFAAPPUYWQKKF-GOEBONIOSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2242

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 0.713 NPC470926
Intermediate Similarity 0.7054 NPC120203
Intermediate Similarity 0.7019 NPC104070
Remote Similarity 0.6724 NPC239854
Remote Similarity 0.6637 NPC329430
Remote Similarity 0.6549 NPC300455
Remote Similarity 0.6514 NPC258046
Remote Similarity 0.6514 NPC148231
Remote Similarity 0.6509 NPC231986
Remote Similarity 0.6505 NPC271642
Remote Similarity 0.6496 NPC11466
Remote Similarity 0.6417 NPC474695
Remote Similarity 0.6408 NPC98976
Remote Similarity 0.6333 NPC469974
Remote Similarity 0.6316 NPC473661
Remote Similarity 0.6283 NPC166487
Remote Similarity 0.6261 NPC322040
Remote Similarity 0.6182 NPC169016
Remote Similarity 0.6131 NPC473417
Remote Similarity 0.6091 NPC474088
Remote Similarity 0.6075 NPC12857
Remote Similarity 0.6033 NPC291610
Remote Similarity 0.6031 NPC264580
Remote Similarity 0.6019 NPC105991
Remote Similarity 0.6015 NPC475915
Remote Similarity 0.6 NPC299134
Remote Similarity 0.595 NPC474582
Remote Similarity 0.5905 NPC244738
Remote Similarity 0.5872 NPC8981
Remote Similarity 0.5833 NPC325662
Remote Similarity 0.5833 NPC98269
Remote Similarity 0.5818 NPC195713
Remote Similarity 0.581 NPC470796
Remote Similarity 0.5806 NPC328877
Remote Similarity 0.5804 NPC119677
Remote Similarity 0.5766 NPC471376
Remote Similarity 0.5752 NPC133162
Remote Similarity 0.5741 NPC139658
Remote Similarity 0.5739 NPC17497
Remote Similarity 0.5739 NPC305602
Remote Similarity 0.5703 NPC190955
Remote Similarity 0.5662 NPC314192
Remote Similarity 0.5643 NPC478079
Remote Similarity 0.5639 NPC313673
Remote Similarity 0.562 NPC471319
Remote Similarity 0.562 NPC471320
Remote Similarity 0.5619 NPC5324
Remote Similarity 0.5603 NPC473031
Remote Similarity 0.5603 NPC60408
Remote Similarity 0.5603 NPC53492

Drug Structure

External Identifiers

TTD   DIB013545
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  263.17
ALogP  -0.4533
MLogP  3
XLogP  4.644
HDA  1
HBD  0
Rotatable Bonds  3
TPSA  31.48
RO5 Violation  0