Drug Information

Drug ID:  NPD794
Drug Name:  
Molecular Formula:  C12H16N3O3P
Canonical SMILES:  OC(=NP(=O)(N1CC1)N1CC1)OCc1ccccc1
Standard InCHI:  InChI=1S/C12H16N3O3P/c16-12(18-10-11-4-2-1-3-5-11)13-19(17,14-6-7-14)15-8-9-15/h1-5H,6-10H2,(H,13,16,17)
Standard InCHIKey:  VFIUCBTYGKMLCM-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD794

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 0.7264 NPC265521
Intermediate Similarity 0.7129 NPC106313
Intermediate Similarity 0.7117 NPC316797
Intermediate Similarity 0.71 NPC309279
Intermediate Similarity 0.7087 NPC58616
Intermediate Similarity 0.703 NPC165212
Intermediate Similarity 0.7 NPC33168
Remote Similarity 0.6981 NPC220893
Remote Similarity 0.6952 NPC89377
Remote Similarity 0.6952 NPC198747
Remote Similarity 0.6909 NPC3371
Remote Similarity 0.6887 NPC304760
Remote Similarity 0.6852 NPC245259
Remote Similarity 0.6825 NPC476278
Remote Similarity 0.6822 NPC173443
Remote Similarity 0.6814 NPC228400
Remote Similarity 0.6814 NPC214200
Remote Similarity 0.68 NPC66655
Remote Similarity 0.6786 NPC475954
Remote Similarity 0.6783 NPC148060
Remote Similarity 0.6774 NPC14950
Remote Similarity 0.6759 NPC172128
Remote Similarity 0.6724 NPC37714
Remote Similarity 0.6724 NPC152384
Remote Similarity 0.6724 NPC211551
Remote Similarity 0.672 NPC476183
Remote Similarity 0.6699 NPC117180
Remote Similarity 0.6697 NPC119631
Remote Similarity 0.6695 NPC146530
Remote Similarity 0.6694 NPC120217
Remote Similarity 0.6692 NPC311753
Remote Similarity 0.6667 NPC476184
Remote Similarity 0.6667 NPC476281
Remote Similarity 0.6667 NPC304538
Remote Similarity 0.6667 NPC215351
Remote Similarity 0.6667 NPC166837
Remote Similarity 0.6667 NPC269340
Remote Similarity 0.6667 NPC20142
Remote Similarity 0.6667 NPC58674
Remote Similarity 0.6636 NPC211237
Remote Similarity 0.6635 NPC99394
Remote Similarity 0.6635 NPC87299
Remote Similarity 0.6635 NPC329319
Remote Similarity 0.6635 NPC103326
Remote Similarity 0.6609 NPC318154
Remote Similarity 0.6609 NPC327226
Remote Similarity 0.6606 NPC258627
Remote Similarity 0.6579 NPC472318
Remote Similarity 0.6579 NPC98911
Remote Similarity 0.6571 NPC172984
Remote Similarity 0.6571 NPC146703
Remote Similarity 0.6514 NPC1793
Remote Similarity 0.6512 NPC476241
Remote Similarity 0.6512 NPC476260
Remote Similarity 0.65 NPC108218
Remote Similarity 0.65 NPC474148
Remote Similarity 0.65 NPC292758
Remote Similarity 0.65 NPC65855
Remote Similarity 0.65 NPC276061
Remote Similarity 0.65 NPC24777
Remote Similarity 0.6496 NPC147000
Remote Similarity 0.6496 NPC226778
Remote Similarity 0.6496 NPC304761
Remote Similarity 0.6496 NPC150254
Remote Similarity 0.6491 NPC78701
Remote Similarity 0.6491 NPC164514
Remote Similarity 0.6491 NPC290515
Remote Similarity 0.6491 NPC35448
Remote Similarity 0.6491 NPC226096
Remote Similarity 0.6491 NPC303611
Remote Similarity 0.6491 NPC108606
Remote Similarity 0.648 NPC216605
Remote Similarity 0.648 NPC266389
Remote Similarity 0.648 NPC122245
Remote Similarity 0.6466 NPC60373
Remote Similarity 0.6466 NPC154905
Remote Similarity 0.6462 NPC476179
Remote Similarity 0.6462 NPC476125
Remote Similarity 0.6455 NPC213156
Remote Similarity 0.6455 NPC240108
Remote Similarity 0.6452 NPC303370
Remote Similarity 0.6446 NPC30563
Remote Similarity 0.6446 NPC264784
Remote Similarity 0.6442 NPC328178
Remote Similarity 0.6442 NPC192623
Remote Similarity 0.6435 NPC100870
Remote Similarity 0.6435 NPC146351
Remote Similarity 0.6429 NPC5932
Remote Similarity 0.6422 NPC325441
Remote Similarity 0.6417 NPC309982
Remote Similarity 0.6404 NPC276775
Remote Similarity 0.6404 NPC249912
Remote Similarity 0.6404 NPC92754
Remote Similarity 0.6404 NPC325499
Remote Similarity 0.6389 NPC474211
Remote Similarity 0.6389 NPC93843
Remote Similarity 0.6387 NPC475203
Remote Similarity 0.6387 NPC474376
Remote Similarity 0.6387 NPC472316
Remote Similarity 0.6387 NPC472315
Remote Similarity 0.6381 NPC133050
Remote Similarity 0.6378 NPC256369
Remote Similarity 0.6378 NPC43275
Remote Similarity 0.6372 NPC130398
Remote Similarity 0.6356 NPC38079
Remote Similarity 0.6356 NPC108875
Remote Similarity 0.6356 NPC85977
Remote Similarity 0.6349 NPC323948
Remote Similarity 0.6348 NPC225060
Remote Similarity 0.6346 NPC170484
Remote Similarity 0.6336 NPC300955
Remote Similarity 0.633 NPC471638
Remote Similarity 0.6328 NPC471308
Remote Similarity 0.6328 NPC17388
Remote Similarity 0.6328 NPC160120
Remote Similarity 0.6328 NPC263835
Remote Similarity 0.6328 NPC321133
Remote Similarity 0.6328 NPC53596
Remote Similarity 0.6328 NPC289330
Remote Similarity 0.6325 NPC51633
Remote Similarity 0.6321 NPC103387
Remote Similarity 0.6321 NPC323103
Remote Similarity 0.6321 NPC14326
Remote Similarity 0.6316 NPC157740
Remote Similarity 0.6316 NPC191302
Remote Similarity 0.6316 NPC99798
Remote Similarity 0.6303 NPC470393
Remote Similarity 0.63 NPC208302
Remote Similarity 0.6296 NPC3210
Remote Similarity 0.6296 NPC474354
Remote Similarity 0.6293 NPC171843
Remote Similarity 0.6293 NPC118343
Remote Similarity 0.629 NPC474544
Remote Similarity 0.629 NPC1986
Remote Similarity 0.6288 NPC170583
Remote Similarity 0.6288 NPC71105
Remote Similarity 0.6288 NPC152186
Remote Similarity 0.6288 NPC246133
Remote Similarity 0.6288 NPC207541
Remote Similarity 0.6288 NPC182147
Remote Similarity 0.6286 NPC121800
Remote Similarity 0.6271 NPC192596
Remote Similarity 0.6271 NPC91820
Remote Similarity 0.6271 NPC178902
Remote Similarity 0.6271 NPC305205
Remote Similarity 0.6271 NPC474365
Remote Similarity 0.6271 NPC82426
Remote Similarity 0.6271 NPC301943
Remote Similarity 0.627 NPC258992
Remote Similarity 0.6269 NPC147247
Remote Similarity 0.6269 NPC246974
Remote Similarity 0.6262 NPC270507
Remote Similarity 0.626 NPC185840
Remote Similarity 0.626 NPC211218
Remote Similarity 0.625 NPC226438
Remote Similarity 0.625 NPC224544
Remote Similarity 0.625 NPC231705
Remote Similarity 0.625 NPC79917
Remote Similarity 0.625 NPC136962
Remote Similarity 0.625 NPC300017
Remote Similarity 0.6241 NPC156944
Remote Similarity 0.6241 NPC251466
Remote Similarity 0.6239 NPC70624
Remote Similarity 0.6239 NPC42211
Remote Similarity 0.6239 NPC289381
Remote Similarity 0.6239 NPC155847
Remote Similarity 0.6231 NPC26285
Remote Similarity 0.623 NPC258056
Remote Similarity 0.623 NPC316052
Remote Similarity 0.6228 NPC303045
Remote Similarity 0.6228 NPC161972
Remote Similarity 0.6228 NPC5472
Remote Similarity 0.6218 NPC242913
Remote Similarity 0.6218 NPC280616
Remote Similarity 0.6218 NPC130817
Remote Similarity 0.6218 NPC171831
Remote Similarity 0.6216 NPC470877
Remote Similarity 0.6216 NPC199567
Remote Similarity 0.6216 NPC104216
Remote Similarity 0.6214 NPC175393
Remote Similarity 0.6212 NPC62101
Remote Similarity 0.6212 NPC95733
Remote Similarity 0.621 NPC273814
Remote Similarity 0.6207 NPC107619
Remote Similarity 0.6204 NPC95429
Remote Similarity 0.6204 NPC168855
Remote Similarity 0.6202 NPC41801
Remote Similarity 0.6198 NPC186469
Remote Similarity 0.6198 NPC142297
Remote Similarity 0.6198 NPC277788
Remote Similarity 0.6195 NPC321956
Remote Similarity 0.6194 NPC41331
Remote Similarity 0.6194 NPC291449
Remote Similarity 0.6186 NPC188895
Remote Similarity 0.6183 NPC471314
Remote Similarity 0.6183 NPC471315
Remote Similarity 0.6179 NPC323007
Remote Similarity 0.6179 NPC476003
Remote Similarity 0.6179 NPC474149
Remote Similarity 0.6174 NPC25565

Drug Structure

External Identifiers

TTD   DIB012148
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  281.09
ALogP  -1.3375
MLogP  2.01
XLogP  2.329
HDA  6
HBD  1
Rotatable Bonds  7
TPSA  74.72
RO5 Violation  0