Drug Information

Drug ID:  NPD1105
Drug Name:  
Molecular Formula:  C13H19NOS
Canonical SMILES:  CN1CCCC1CCSc1ccc(cc1)O
Standard InCHI:  InChI=1S/C13H19NOS/c1-14-9-2-3-11(14)8-10-16-13-6-4-12(15)5-7-13/h4-7,11,15H,2-3,8-10H2,1H3
Standard InCHIKey:  NVZGJSVPOOILDI-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1105

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 NPC289381
Intermediate Similarity 0.713 NPC155847
Remote Similarity 0.6953 NPC86966
Remote Similarity 0.6875 NPC112823
Remote Similarity 0.6831 NPC83790
Remote Similarity 0.6831 NPC128237
Remote Similarity 0.6822 NPC324702
Remote Similarity 0.6752 NPC275104
Remote Similarity 0.6726 NPC277758
Remote Similarity 0.6583 NPC178902
Remote Similarity 0.6557 NPC231705
Remote Similarity 0.6538 NPC100980
Remote Similarity 0.6504 NPC142297
Remote Similarity 0.6493 NPC171372
Remote Similarity 0.6471 NPC125732
Remote Similarity 0.6418 NPC307020
Remote Similarity 0.6417 NPC214200
Remote Similarity 0.6417 NPC228400
Remote Similarity 0.6406 NPC118202
Remote Similarity 0.64 NPC258056
Remote Similarity 0.6357 NPC317254
Remote Similarity 0.6349 NPC474149
Remote Similarity 0.632 NPC24101
Remote Similarity 0.632 NPC96224
Remote Similarity 0.6316 NPC184169
Remote Similarity 0.6311 NPC68055
Remote Similarity 0.6296 NPC65517
Remote Similarity 0.6283 NPC248817
Remote Similarity 0.6281 NPC29601
Remote Similarity 0.6277 NPC305717
Remote Similarity 0.6261 NPC2751
Remote Similarity 0.6261 NPC113460
Remote Similarity 0.6261 NPC25493
Remote Similarity 0.625 NPC313918
Remote Similarity 0.624 NPC76327
Remote Similarity 0.6232 NPC66177
Remote Similarity 0.6232 NPC268763
Remote Similarity 0.6232 NPC8305
Remote Similarity 0.6231 NPC10286
Remote Similarity 0.6231 NPC213
Remote Similarity 0.6228 NPC197783
Remote Similarity 0.6207 NPC177420
Remote Similarity 0.6207 NPC123273
Remote Similarity 0.6207 NPC318325
Remote Similarity 0.6207 NPC98772
Remote Similarity 0.6207 NPC242240
Remote Similarity 0.6207 NPC166487
Remote Similarity 0.6207 NPC280347
Remote Similarity 0.6195 NPC265146
Remote Similarity 0.6195 NPC124436
Remote Similarity 0.619 NPC153690
Remote Similarity 0.6186 NPC300455
Remote Similarity 0.6183 NPC82963
Remote Similarity 0.6181 NPC193528
Remote Similarity 0.6174 NPC23167
Remote Similarity 0.6174 NPC407
Remote Similarity 0.6174 NPC307235
Remote Similarity 0.6165 NPC283760
Remote Similarity 0.6154 NPC55561
Remote Similarity 0.6154 NPC109580
Remote Similarity 0.6143 NPC89769
Remote Similarity 0.6143 NPC126859
Remote Similarity 0.6143 NPC259665
Remote Similarity 0.6142 NPC255721
Remote Similarity 0.6142 NPC292758
Remote Similarity 0.6142 NPC65855
Remote Similarity 0.614 NPC286904
Remote Similarity 0.614 NPC150837
Remote Similarity 0.614 NPC175313
Remote Similarity 0.6138 NPC476989
Remote Similarity 0.6136 NPC137096
Remote Similarity 0.6136 NPC311737
Remote Similarity 0.6136 NPC38458
Remote Similarity 0.6126 NPC204932
Remote Similarity 0.6121 NPC27974
Remote Similarity 0.6111 NPC313694
Remote Similarity 0.6111 NPC242159
Remote Similarity 0.6104 NPC326349
Remote Similarity 0.6104 NPC323336
Remote Similarity 0.6102 NPC270547
Remote Similarity 0.6099 NPC257390
Remote Similarity 0.6096 NPC251439
Remote Similarity 0.6094 NPC9336
Remote Similarity 0.609 NPC85276
Remote Similarity 0.6087 NPC155393
Remote Similarity 0.6074 NPC56634
Remote Similarity 0.6071 NPC124802
Remote Similarity 0.6071 NPC270094
Remote Similarity 0.6068 NPC258219
Remote Similarity 0.6056 NPC208757
Remote Similarity 0.605 NPC162314
Remote Similarity 0.605 NPC306884
Remote Similarity 0.605 NPC147284
Remote Similarity 0.605 NPC94139
Remote Similarity 0.605 NPC3358
Remote Similarity 0.605 NPC210497
Remote Similarity 0.6045 NPC319950
Remote Similarity 0.6043 NPC218323
Remote Similarity 0.6038 NPC215445
Remote Similarity 0.6033 NPC474934
Remote Similarity 0.6031 NPC221877
Remote Similarity 0.6031 NPC142599
Remote Similarity 0.6029 NPC474862
Remote Similarity 0.6029 NPC142577
Remote Similarity 0.6017 NPC151764
Remote Similarity 0.6017 NPC192
Remote Similarity 0.6016 NPC290566
Remote Similarity 0.6016 NPC145638
Remote Similarity 0.6016 NPC70201
Remote Similarity 0.6 NPC27323
Remote Similarity 0.6 NPC150254
Remote Similarity 0.6 NPC152415
Remote Similarity 0.6 NPC321133
Remote Similarity 0.6 NPC304761
Remote Similarity 0.6 NPC147000
Remote Similarity 0.6 NPC316301
Remote Similarity 0.6 NPC202776
Remote Similarity 0.6 NPC226778
Remote Similarity 0.5984 NPC107619
Remote Similarity 0.5984 NPC120203
Remote Similarity 0.5983 NPC19680
Remote Similarity 0.5983 NPC157213
Remote Similarity 0.5983 NPC104216
Remote Similarity 0.5982 NPC4154
Remote Similarity 0.5973 NPC297322
Remote Similarity 0.5971 NPC476249
Remote Similarity 0.5969 NPC95977
Remote Similarity 0.5968 NPC173019
Remote Similarity 0.5966 NPC306074
Remote Similarity 0.5966 NPC231150
Remote Similarity 0.5966 NPC304541
Remote Similarity 0.5966 NPC204210
Remote Similarity 0.5966 NPC155908
Remote Similarity 0.595 NPC26244
Remote Similarity 0.594 NPC106551
Remote Similarity 0.594 NPC281686
Remote Similarity 0.594 NPC188867
Remote Similarity 0.5933 NPC16188
Remote Similarity 0.5929 NPC322366
Remote Similarity 0.592 NPC311660
Remote Similarity 0.5917 NPC138117
Remote Similarity 0.5917 NPC181709
Remote Similarity 0.5917 NPC325292
Remote Similarity 0.5917 NPC55903
Remote Similarity 0.5915 NPC120251
Remote Similarity 0.5913 NPC319826
Remote Similarity 0.5913 NPC33756
Remote Similarity 0.5913 NPC38459
Remote Similarity 0.5903 NPC184465
Remote Similarity 0.5902 NPC473388
Remote Similarity 0.5901 NPC315388
Remote Similarity 0.5896 NPC283468
Remote Similarity 0.5891 NPC316052
Remote Similarity 0.5891 NPC172046
Remote Similarity 0.5887 NPC17374
Remote Similarity 0.5882 NPC300017
Remote Similarity 0.5878 NPC146422
Remote Similarity 0.5875 NPC94292
Remote Similarity 0.5873 NPC256838
Remote Similarity 0.5868 NPC289769
Remote Similarity 0.5868 NPC245187
Remote Similarity 0.5868 NPC76938
Remote Similarity 0.5868 NPC151715
Remote Similarity 0.5865 NPC37302
Remote Similarity 0.5857 NPC318965
Remote Similarity 0.5855 NPC476444
Remote Similarity 0.5854 NPC225464
Remote Similarity 0.5854 NPC77492
Remote Similarity 0.5854 NPC108606
Remote Similarity 0.5854 NPC474073
Remote Similarity 0.5854 NPC290515
Remote Similarity 0.5854 NPC475078
Remote Similarity 0.5854 NPC303611
Remote Similarity 0.5854 NPC6597
Remote Similarity 0.5854 NPC79241
Remote Similarity 0.5854 NPC226096
Remote Similarity 0.5854 NPC152097
Remote Similarity 0.5854 NPC164514
Remote Similarity 0.5852 NPC5932
Remote Similarity 0.5852 NPC122009
Remote Similarity 0.5845 NPC478147
Remote Similarity 0.584 NPC327226
Remote Similarity 0.584 NPC475115
Remote Similarity 0.5833 NPC45040
Remote Similarity 0.5833 NPC59387
Remote Similarity 0.5833 NPC149379
Remote Similarity 0.5833 NPC118419
Remote Similarity 0.582 NPC222146
Remote Similarity 0.582 NPC8392
Remote Similarity 0.582 NPC313650
Remote Similarity 0.582 NPC32714
Remote Similarity 0.5817 NPC473491
Remote Similarity 0.5816 NPC476353
Remote Similarity 0.5814 NPC97811
Remote Similarity 0.5811 NPC150712
Remote Similarity 0.5809 NPC43275
Remote Similarity 0.5809 NPC268572
Remote Similarity 0.5809 NPC239697
Remote Similarity 0.5806 NPC260775
Remote Similarity 0.5806 NPC128723

Drug Structure

External Identifiers

TTD   DNC001327
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9881989
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  237.12
ALogP  -0.6454
MLogP  2.56
XLogP  2.889
HDA  1
HBD  1
Rotatable Bonds  6
TPSA  48.77
RO5 Violation  0