Drug Information

Drug ID:  NPD1795
Drug Name:  PNU-96391A
Molecular Formula:  C15H23NO2S
Canonical SMILES:  CCCN1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)C
Standard InCHI:  InChI=1S/C15H23NO2S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/t14-/m1/s1
Standard InCHIKey:  GZVBVBMMNFIXGE-CQSZACIVSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1795

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 0.7172 NPC474088
Intermediate Similarity 0.7172 NPC104070
Intermediate Similarity 0.7048 NPC473661
Remote Similarity 0.6952 NPC470926
Remote Similarity 0.6804 NPC271642
Remote Similarity 0.68 NPC231986
Remote Similarity 0.6701 NPC98976
Remote Similarity 0.6697 NPC317400
Remote Similarity 0.6667 NPC244738
Remote Similarity 0.6635 NPC258046
Remote Similarity 0.6633 NPC302129
Remote Similarity 0.6633 NPC139658
Remote Similarity 0.6571 NPC17497
Remote Similarity 0.6571 NPC305602
Remote Similarity 0.6535 NPC475573
Remote Similarity 0.6535 NPC475289
Remote Similarity 0.6514 NPC71140
Remote Similarity 0.6465 NPC35599
Remote Similarity 0.6455 NPC329430
Remote Similarity 0.6442 NPC169016
Remote Similarity 0.6404 NPC239854
Remote Similarity 0.6364 NPC276699
Remote Similarity 0.6364 NPC322040
Remote Similarity 0.6337 NPC12857
Remote Similarity 0.6327 NPC212463
Remote Similarity 0.6316 NPC52330
Remote Similarity 0.6289 NPC229235
Remote Similarity 0.6286 NPC133162
Remote Similarity 0.6286 NPC313850
Remote Similarity 0.627 NPC302169
Remote Similarity 0.6263 NPC122327
Remote Similarity 0.6263 NPC299134
Remote Similarity 0.6263 NPC113000
Remote Similarity 0.6263 NPC112609
Remote Similarity 0.6262 NPC53492
Remote Similarity 0.625 NPC181786
Remote Similarity 0.6239 NPC167336
Remote Similarity 0.6239 NPC473418
Remote Similarity 0.6238 NPC290638
Remote Similarity 0.6186 NPC5324
Remote Similarity 0.6174 NPC474582
Remote Similarity 0.6168 NPC148231
Remote Similarity 0.6167 NPC158854
Remote Similarity 0.6154 NPC469974
Remote Similarity 0.6129 NPC135924
Remote Similarity 0.6119 NPC32858
Remote Similarity 0.6119 NPC194857
Remote Similarity 0.6111 NPC60408
Remote Similarity 0.6105 NPC155172
Remote Similarity 0.6105 NPC32312
Remote Similarity 0.6105 NPC198023
Remote Similarity 0.6102 NPC474695
Remote Similarity 0.6078 NPC98269
Remote Similarity 0.6078 NPC325662
Remote Similarity 0.6066 NPC181390
Remote Similarity 0.6038 NPC119677
Remote Similarity 0.6033 NPC292758
Remote Similarity 0.6033 NPC65855
Remote Similarity 0.6032 NPC476440
Remote Similarity 0.6019 NPC203076
Remote Similarity 0.6018 NPC256452
Remote Similarity 0.6018 NPC303045
Remote Similarity 0.6018 NPC161972
Remote Similarity 0.6 NPC322598
Remote Similarity 0.6 NPC120203
Remote Similarity 0.6 NPC45756
Remote Similarity 0.6 NPC88566
Remote Similarity 0.5983 NPC291610
Remote Similarity 0.597 NPC473417
Remote Similarity 0.5968 NPC476048
Remote Similarity 0.5963 NPC471638
Remote Similarity 0.5963 NPC473031
Remote Similarity 0.596 NPC219246
Remote Similarity 0.5957 NPC210849
Remote Similarity 0.5943 NPC14326
Remote Similarity 0.5929 NPC474974
Remote Similarity 0.5913 NPC472258
Remote Similarity 0.5909 NPC12429
Remote Similarity 0.5906 NPC254088
Remote Similarity 0.5897 NPC469457
Remote Similarity 0.5895 NPC29680
Remote Similarity 0.5893 NPC245259
Remote Similarity 0.5876 NPC178527
Remote Similarity 0.5876 NPC36440
Remote Similarity 0.5873 NPC218710
Remote Similarity 0.5865 NPC67863
Remote Similarity 0.5856 NPC470877
Remote Similarity 0.5842 NPC54269
Remote Similarity 0.5833 NPC22627
Remote Similarity 0.5833 NPC113670
Remote Similarity 0.5826 NPC25565
Remote Similarity 0.5826 NPC471319
Remote Similarity 0.5826 NPC471320
Remote Similarity 0.5816 NPC267443
Remote Similarity 0.5806 NPC120441
Remote Similarity 0.5806 NPC212114
Remote Similarity 0.5806 NPC300345
Remote Similarity 0.5806 NPC65873
Remote Similarity 0.5806 NPC475013
Remote Similarity 0.5804 NPC209764
Remote Similarity 0.5804 NPC159178
Remote Similarity 0.5804 NPC78041
Remote Similarity 0.5804 NPC74936
Remote Similarity 0.5804 NPC141139
Remote Similarity 0.5804 NPC471307
Remote Similarity 0.5804 NPC121872
Remote Similarity 0.5789 NPC54368
Remote Similarity 0.5789 NPC150196
Remote Similarity 0.5789 NPC248705
Remote Similarity 0.5789 NPC469330
Remote Similarity 0.5789 NPC246588
Remote Similarity 0.5789 NPC238023
Remote Similarity 0.5789 NPC310758
Remote Similarity 0.5789 NPC45255
Remote Similarity 0.5785 NPC45033
Remote Similarity 0.578 NPC3210
Remote Similarity 0.5778 NPC328590
Remote Similarity 0.5776 NPC475439
Remote Similarity 0.5776 NPC473501
Remote Similarity 0.5763 NPC214200
Remote Similarity 0.5763 NPC228400
Remote Similarity 0.5752 NPC226438
Remote Similarity 0.575 NPC275467
Remote Similarity 0.5741 NPC125549
Remote Similarity 0.5739 NPC58674
Remote Similarity 0.5739 NPC108339
Remote Similarity 0.5736 NPC264580
Remote Similarity 0.5735 NPC300315
Remote Similarity 0.5729 NPC71009
Remote Similarity 0.5729 NPC22786
Remote Similarity 0.5725 NPC314192
Remote Similarity 0.5714 NPC329375
Remote Similarity 0.57 NPC213570
Remote Similarity 0.57 NPC246822
Remote Similarity 0.57 NPC200936
Remote Similarity 0.57 NPC139416
Remote Similarity 0.5699 NPC269586
Remote Similarity 0.5699 NPC198841
Remote Similarity 0.5684 NPC147062
Remote Similarity 0.5682 NPC84281
Remote Similarity 0.5682 NPC317474
Remote Similarity 0.5682 NPC213126
Remote Similarity 0.5682 NPC291027
Remote Similarity 0.5682 NPC169485
Remote Similarity 0.5673 NPC110264
Remote Similarity 0.567 NPC50266
Remote Similarity 0.5669 NPC246904
Remote Similarity 0.5664 NPC172128
Remote Similarity 0.5664 NPC316108
Remote Similarity 0.5657 NPC6107
Remote Similarity 0.5656 NPC191215
Remote Similarity 0.5656 NPC274089
Remote Similarity 0.5652 NPC7067
Remote Similarity 0.5652 NPC300455
Remote Similarity 0.5652 NPC471309
Remote Similarity 0.5645 NPC24777
Remote Similarity 0.5641 NPC311242
Remote Similarity 0.563 NPC155847
Remote Similarity 0.563 NPC289381
Remote Similarity 0.5625 NPC473573
Remote Similarity 0.5619 NPC3190
Remote Similarity 0.5619 NPC249018
Remote Similarity 0.5612 NPC291066

Drug Structure

External Identifiers

TTD   DIB014392
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  281.14
ALogP  -0.8501
MLogP  2.67
XLogP  3.214
HDA  3
HBD  0
Rotatable Bonds  6
TPSA  45.76
RO5 Violation  0