Drug Information

Drug ID:  NPD1308
Drug Name:  Etomidate
Molecular Formula:  C14H16N2O2
Canonical SMILES:  CCOC(=O)c1cncn1[C@@H](c1ccccc1)C
Standard InCHI:  InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
Standard InCHIKey:  NPUKDXXFDDZOKR-LLVKDONJSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1308

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 0.7073 NPC123839
Remote Similarity 0.6976 NPC266249
Remote Similarity 0.6957 NPC242923
Remote Similarity 0.6931 NPC54537
Remote Similarity 0.6851 NPC469975
Remote Similarity 0.6842 NPC317054
Remote Similarity 0.6833 NPC282531
Remote Similarity 0.6821 NPC476341
Remote Similarity 0.6812 NPC116555
Remote Similarity 0.6762 NPC118940
Remote Similarity 0.6729 NPC308906
Remote Similarity 0.6714 NPC54981
Remote Similarity 0.6701 NPC73994
Remote Similarity 0.6667 NPC469938
Remote Similarity 0.6667 NPC198673
Remote Similarity 0.6667 NPC177996
Remote Similarity 0.6667 NPC147983
Remote Similarity 0.665 NPC282103
Remote Similarity 0.6649 NPC265710
Remote Similarity 0.6615 NPC16659
Remote Similarity 0.6598 NPC83774
Remote Similarity 0.6585 NPC123395
Remote Similarity 0.6571 NPC71238
Remote Similarity 0.657 NPC57398
Remote Similarity 0.6564 NPC12649
Remote Similarity 0.6558 NPC267811
Remote Similarity 0.6552 NPC135950
Remote Similarity 0.6537 NPC239954
Remote Similarity 0.6537 NPC168911
Remote Similarity 0.6531 NPC61011
Remote Similarity 0.6515 NPC284678
Remote Similarity 0.6513 NPC473380
Remote Similarity 0.6513 NPC240088
Remote Similarity 0.6505 NPC81535
Remote Similarity 0.6505 NPC103361
Remote Similarity 0.6492 NPC114637
Remote Similarity 0.6485 NPC138370
Remote Similarity 0.6481 NPC238945
Remote Similarity 0.6477 NPC249614
Remote Similarity 0.6474 NPC478182
Remote Similarity 0.6465 NPC477979
Remote Similarity 0.6465 NPC102755
Remote Similarity 0.6456 NPC474916
Remote Similarity 0.6452 NPC107287
Remote Similarity 0.6447 NPC24864
Remote Similarity 0.6438 NPC17305
Remote Similarity 0.6436 NPC469489
Remote Similarity 0.6435 NPC477805
Remote Similarity 0.6435 NPC477806
Remote Similarity 0.6435 NPC477795
Remote Similarity 0.6435 NPC477796
Remote Similarity 0.6432 NPC46895
Remote Similarity 0.6429 NPC472259
Remote Similarity 0.6421 NPC242116
Remote Similarity 0.6414 NPC191415
Remote Similarity 0.641 NPC469529
Remote Similarity 0.6406 NPC12100
Remote Similarity 0.6406 NPC41717
Remote Similarity 0.6402 NPC300238
Remote Similarity 0.6402 NPC293487
Remote Similarity 0.6398 NPC472260
Remote Similarity 0.6398 NPC238457
Remote Similarity 0.6368 NPC187145
Remote Similarity 0.6368 NPC243850
Remote Similarity 0.6359 NPC79356
Remote Similarity 0.6359 NPC102592
Remote Similarity 0.6356 NPC260434
Remote Similarity 0.635 NPC207851
Remote Similarity 0.6349 NPC124276
Remote Similarity 0.6345 NPC14113
Remote Similarity 0.6345 NPC145885
Remote Similarity 0.6345 NPC84827
Remote Similarity 0.6343 NPC54744
Remote Similarity 0.6338 NPC287208
Remote Similarity 0.6337 NPC144474
Remote Similarity 0.6337 NPC527
Remote Similarity 0.6337 NPC133782
Remote Similarity 0.6327 NPC328924
Remote Similarity 0.6321 NPC49217
Remote Similarity 0.6321 NPC470509
Remote Similarity 0.6318 NPC101676
Remote Similarity 0.6311 NPC280638
Remote Similarity 0.6311 NPC69843
Remote Similarity 0.6306 NPC64216
Remote Similarity 0.6305 NPC472289
Remote Similarity 0.6304 NPC471614
Remote Similarity 0.6302 NPC478184
Remote Similarity 0.6298 NPC212213
Remote Similarity 0.6295 NPC323244
Remote Similarity 0.6283 NPC160666
Remote Similarity 0.628 NPC472116
Remote Similarity 0.6278 NPC472288
Remote Similarity 0.6274 NPC132539
Remote Similarity 0.6272 NPC182222
Remote Similarity 0.6269 NPC285923
Remote Similarity 0.6267 NPC282247
Remote Similarity 0.6263 NPC28848
Remote Similarity 0.6263 NPC14325
Remote Similarity 0.6261 NPC30540
Remote Similarity 0.6256 NPC32534
Remote Similarity 0.625 NPC150447
Remote Similarity 0.625 NPC74619
Remote Similarity 0.625 NPC275292
Remote Similarity 0.625 NPC243381
Remote Similarity 0.625 NPC478185
Remote Similarity 0.6243 NPC263455
Remote Similarity 0.6238 NPC280290
Remote Similarity 0.6238 NPC295158
Remote Similarity 0.6237 NPC112741
Remote Similarity 0.6237 NPC478183
Remote Similarity 0.6237 NPC114209
Remote Similarity 0.6224 NPC273532
Remote Similarity 0.6223 NPC470679
Remote Similarity 0.6223 NPC217021
Remote Similarity 0.6219 NPC143533
Remote Similarity 0.6211 NPC470323
Remote Similarity 0.621 NPC62995
Remote Similarity 0.6204 NPC113369
Remote Similarity 0.6202 NPC109922
Remote Similarity 0.6198 NPC470204
Remote Similarity 0.6197 NPC473376
Remote Similarity 0.6196 NPC42483
Remote Similarity 0.6193 NPC221100
Remote Similarity 0.6193 NPC234078
Remote Similarity 0.619 NPC281094
Remote Similarity 0.619 NPC312860
Remote Similarity 0.619 NPC313421
Remote Similarity 0.6184 NPC935
Remote Similarity 0.6184 NPC267078
Remote Similarity 0.6182 NPC471197
Remote Similarity 0.6182 NPC15384
Remote Similarity 0.6182 NPC244425
Remote Similarity 0.618 NPC171393
Remote Similarity 0.618 NPC295452
Remote Similarity 0.6173 NPC91895
Remote Similarity 0.6172 NPC267928
Remote Similarity 0.6169 NPC47596
Remote Similarity 0.6167 NPC470139
Remote Similarity 0.6166 NPC470203
Remote Similarity 0.6158 NPC209362
Remote Similarity 0.6157 NPC474357
Remote Similarity 0.6154 NPC471198
Remote Similarity 0.6154 NPC56233
Remote Similarity 0.615 NPC100726
Remote Similarity 0.615 NPC11126
Remote Similarity 0.615 NPC276540
Remote Similarity 0.615 NPC248041
Remote Similarity 0.615 NPC470111
Remote Similarity 0.615 NPC477974
Remote Similarity 0.615 NPC233050
Remote Similarity 0.615 NPC126709
Remote Similarity 0.6136 NPC36405
Remote Similarity 0.6136 NPC471192
Remote Similarity 0.6133 NPC226184
Remote Similarity 0.6133 NPC167285
Remote Similarity 0.6133 NPC76544
Remote Similarity 0.6126 NPC313804
Remote Similarity 0.6126 NPC315804
Remote Similarity 0.6124 NPC245916
Remote Similarity 0.6122 NPC470894
Remote Similarity 0.6122 NPC70949
Remote Similarity 0.6119 NPC314281
Remote Similarity 0.6119 NPC40530
Remote Similarity 0.6114 NPC89987
Remote Similarity 0.6106 NPC326422
Remote Similarity 0.6106 NPC188821
Remote Similarity 0.6106 NPC474180
Remote Similarity 0.6105 NPC251391
Remote Similarity 0.6103 NPC477975
Remote Similarity 0.6103 NPC42372
Remote Similarity 0.61 NPC211997
Remote Similarity 0.6099 NPC150259
Remote Similarity 0.6099 NPC65408
Remote Similarity 0.6099 NPC54066
Remote Similarity 0.6096 NPC116622
Remote Similarity 0.6093 NPC82053
Remote Similarity 0.6091 NPC65080
Remote Similarity 0.6089 NPC256893
Remote Similarity 0.6089 NPC470140
Remote Similarity 0.6085 NPC121327
Remote Similarity 0.6085 NPC473878
Remote Similarity 0.608 NPC293216
Remote Similarity 0.6075 NPC159630
Remote Similarity 0.6075 NPC471323
Remote Similarity 0.6075 NPC317701
Remote Similarity 0.6075 NPC230085
Remote Similarity 0.6073 NPC477815
Remote Similarity 0.6073 NPC471194
Remote Similarity 0.6073 NPC6865
Remote Similarity 0.6073 NPC471193
Remote Similarity 0.6073 NPC153980
Remote Similarity 0.607 NPC283219
Remote Similarity 0.6069 NPC265605
Remote Similarity 0.6069 NPC48564
Remote Similarity 0.6069 NPC182570
Remote Similarity 0.6068 NPC148889
Remote Similarity 0.6067 NPC71236
Remote Similarity 0.6062 NPC80681
Remote Similarity 0.6059 NPC471609
Remote Similarity 0.6059 NPC48938

Drug Structure

External Identifiers

TTD   DAP000669
DrugBank   DB00292
ChEMBL   CHEMBL681
IUPHAR/BPS   5463
PharmaGKB   PA164743987
KEGG Drug   D00548
PubChem CID   667484
ChEBI   4910
CAS Number  33125-97-2

Drug Properties

Molecular Weight  244.12
ALogP  0.2757
MLogP  2.56
XLogP  3.867
HDA  4
HBD  0
Rotatable Bonds  7
TPSA  44.12
RO5 Violation  0