Drug Information

Drug ID:  NPD998
Drug Name:  Mephobarbital
Molecular Formula:  C13H14N2O3
Canonical SMILES:  CCC1(C(=NC(=O)N(C1=O)C)O)c1ccccc1
Standard InCHI:  InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
Standard InCHIKey:  ALARQZQTBTVLJV-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD998

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 0.7851 NPC33742
Intermediate Similarity 0.748 NPC35850
Intermediate Similarity 0.748 NPC276949
Intermediate Similarity 0.7302 NPC315276
Intermediate Similarity 0.7302 NPC14672
Intermediate Similarity 0.7302 NPC285926
Intermediate Similarity 0.719 NPC45033
Intermediate Similarity 0.7143 NPC329375
Intermediate Similarity 0.713 NPC71140
Intermediate Similarity 0.7109 NPC470545
Intermediate Similarity 0.7069 NPC256452
Intermediate Similarity 0.7068 NPC474926
Intermediate Similarity 0.7054 NPC470546
Intermediate Similarity 0.7045 NPC175726
Intermediate Similarity 0.7045 NPC474082
Intermediate Similarity 0.7031 NPC470544
Intermediate Similarity 0.7016 NPC158854
Remote Similarity 0.6975 NPC12730
Remote Similarity 0.6957 NPC226438
Remote Similarity 0.6942 NPC471317
Remote Similarity 0.694 NPC101719
Remote Similarity 0.6923 NPC303045
Remote Similarity 0.6923 NPC161972
Remote Similarity 0.6911 NPC130898
Remote Similarity 0.6911 NPC474973
Remote Similarity 0.6911 NPC474804
Remote Similarity 0.6894 NPC71684
Remote Similarity 0.6866 NPC222466
Remote Similarity 0.6842 NPC291027
Remote Similarity 0.6842 NPC317474
Remote Similarity 0.6842 NPC169485
Remote Similarity 0.6842 NPC84281
Remote Similarity 0.6842 NPC213126
Remote Similarity 0.6829 NPC143516
Remote Similarity 0.6818 NPC200964
Remote Similarity 0.6803 NPC164859
Remote Similarity 0.6794 NPC220698
Remote Similarity 0.6788 NPC111428
Remote Similarity 0.6788 NPC81092
Remote Similarity 0.6788 NPC469666
Remote Similarity 0.6788 NPC473322
Remote Similarity 0.6788 NPC103605
Remote Similarity 0.6761 NPC313694
Remote Similarity 0.6761 NPC242159
Remote Similarity 0.6761 NPC316906
Remote Similarity 0.6754 NPC322387
Remote Similarity 0.6724 NPC172128
Remote Similarity 0.6715 NPC319766
Remote Similarity 0.6694 NPC476198
Remote Similarity 0.6693 NPC319579
Remote Similarity 0.6692 NPC188010
Remote Similarity 0.6692 NPC27833
Remote Similarity 0.6691 NPC255447
Remote Similarity 0.6691 NPC316746
Remote Similarity 0.6667 NPC248283
Remote Similarity 0.6667 NPC311242
Remote Similarity 0.6667 NPC6975
Remote Similarity 0.6667 NPC473676
Remote Similarity 0.6641 NPC329011
Remote Similarity 0.664 NPC473498
Remote Similarity 0.664 NPC327481
Remote Similarity 0.6621 NPC161069
Remote Similarity 0.6612 NPC322598
Remote Similarity 0.6597 NPC476259
Remote Similarity 0.6589 NPC474584
Remote Similarity 0.6581 NPC70940
Remote Similarity 0.6581 NPC86670
Remote Similarity 0.6581 NPC274455
Remote Similarity 0.6581 NPC258627
Remote Similarity 0.6569 NPC474479
Remote Similarity 0.6567 NPC478014
Remote Similarity 0.6567 NPC302169
Remote Similarity 0.6567 NPC478015
Remote Similarity 0.6567 NPC478016
Remote Similarity 0.6565 NPC197470
Remote Similarity 0.656 NPC67043
Remote Similarity 0.656 NPC473418
Remote Similarity 0.6554 NPC145113
Remote Similarity 0.6552 NPC329064
Remote Similarity 0.6549 NPC285773
Remote Similarity 0.6547 NPC116057
Remote Similarity 0.6532 NPC202613
Remote Similarity 0.6531 NPC471680
Remote Similarity 0.6529 NPC472258
Remote Similarity 0.6528 NPC132636
Remote Similarity 0.6525 NPC325479
Remote Similarity 0.6519 NPC202521
Remote Similarity 0.6515 NPC239357
Remote Similarity 0.6507 NPC176226
Remote Similarity 0.6503 NPC273907
Remote Similarity 0.6503 NPC475598
Remote Similarity 0.6503 NPC79465
Remote Similarity 0.6503 NPC151706
Remote Similarity 0.6503 NPC474787
Remote Similarity 0.6503 NPC9687
Remote Similarity 0.6503 NPC90194
Remote Similarity 0.6503 NPC293377
Remote Similarity 0.6503 NPC475318
Remote Similarity 0.6503 NPC260045
Remote Similarity 0.6503 NPC474811
Remote Similarity 0.6503 NPC76785
Remote Similarity 0.6503 NPC474855
Remote Similarity 0.6503 NPC49577
Remote Similarity 0.6503 NPC476102
Remote Similarity 0.6503 NPC118099
Remote Similarity 0.65 NPC69496
Remote Similarity 0.65 NPC200589
Remote Similarity 0.65 NPC58674
Remote Similarity 0.6496 NPC470877
Remote Similarity 0.6483 NPC153007
Remote Similarity 0.648 NPC275467
Remote Similarity 0.6479 NPC287401
Remote Similarity 0.6471 NPC323164
Remote Similarity 0.6466 NPC471638
Remote Similarity 0.6457 NPC55529
Remote Similarity 0.6456 NPC471124
Remote Similarity 0.6449 NPC47667
Remote Similarity 0.6446 NPC25565
Remote Similarity 0.6444 NPC476990
Remote Similarity 0.6444 NPC80150
Remote Similarity 0.6443 NPC138775
Remote Similarity 0.6441 NPC141139
Remote Similarity 0.6441 NPC121872
Remote Similarity 0.6441 NPC74936
Remote Similarity 0.6441 NPC471307
Remote Similarity 0.6441 NPC209764
Remote Similarity 0.6441 NPC316108
Remote Similarity 0.6441 NPC78041
Remote Similarity 0.6441 NPC159178
Remote Similarity 0.6438 NPC263493
Remote Similarity 0.6438 NPC150712
Remote Similarity 0.6438 NPC315051
Remote Similarity 0.6438 NPC269398
Remote Similarity 0.6419 NPC5620
Remote Similarity 0.6418 NPC310467
Remote Similarity 0.641 NPC325441
Remote Similarity 0.6408 NPC257390
Remote Similarity 0.6403 NPC477937
Remote Similarity 0.6395 NPC139326
Remote Similarity 0.6395 NPC197682
Remote Similarity 0.6393 NPC293628
Remote Similarity 0.6393 NPC475439
Remote Similarity 0.6393 NPC473501
Remote Similarity 0.6393 NPC122493
Remote Similarity 0.6393 NPC10781
Remote Similarity 0.6385 NPC275410
Remote Similarity 0.6382 NPC162104
Remote Similarity 0.6378 NPC191215
Remote Similarity 0.6378 NPC274089
Remote Similarity 0.6377 NPC22746
Remote Similarity 0.6377 NPC285394
Remote Similarity 0.6369 NPC68650
Remote Similarity 0.6364 NPC471318
Remote Similarity 0.6364 NPC233910
Remote Similarity 0.6364 NPC245836
Remote Similarity 0.6364 NPC172925
Remote Similarity 0.635 NPC252878
Remote Similarity 0.6345 NPC127741
Remote Similarity 0.6345 NPC208725
Remote Similarity 0.6343 NPC169328
Remote Similarity 0.6338 NPC130309
Remote Similarity 0.6338 NPC120251
Remote Similarity 0.6333 NPC16188
Remote Similarity 0.6331 NPC4974
Remote Similarity 0.6327 NPC168113
Remote Similarity 0.6325 NPC198747
Remote Similarity 0.6324 NPC190663
Remote Similarity 0.632 NPC318154
Remote Similarity 0.6316 NPC473573
Remote Similarity 0.6316 NPC235421
Remote Similarity 0.6312 NPC472413
Remote Similarity 0.6309 NPC209509
Remote Similarity 0.6306 NPC471122
Remote Similarity 0.6304 NPC46427
Remote Similarity 0.6304 NPC35996
Remote Similarity 0.6301 NPC236795
Remote Similarity 0.6296 NPC355
Remote Similarity 0.6294 NPC246913
Remote Similarity 0.629 NPC54647
Remote Similarity 0.6284 NPC251439
Remote Similarity 0.6283 NPC127343
Remote Similarity 0.6283 NPC192623
Remote Similarity 0.6281 NPC471309
Remote Similarity 0.6276 NPC473360
Remote Similarity 0.6268 NPC300315
Remote Similarity 0.6261 NPC44830
Remote Similarity 0.6261 NPC288903
Remote Similarity 0.626 NPC324569
Remote Similarity 0.626 NPC475013
Remote Similarity 0.626 NPC33168
Remote Similarity 0.6259 NPC46098
Remote Similarity 0.6259 NPC307357
Remote Similarity 0.6259 NPC268841
Remote Similarity 0.625 NPC141607
Remote Similarity 0.625 NPC187725
Remote Similarity 0.625 NPC245259
Remote Similarity 0.625 NPC313663
Remote Similarity 0.625 NPC129666
Remote Similarity 0.625 NPC86987
Remote Similarity 0.625 NPC319950

Drug Structure

External Identifiers

TTD   DAP000680
DrugBank   DB00849
ChEMBL   CHEMBL45029
IUPHAR/BPS  
PharmaGKB   PA450374
KEGG Drug   D00700
PubChem CID   8271
ChEBI   6758
CAS Number  115-38-8

Drug Properties

Molecular Weight  246.10
ALogP  -0.9283
MLogP  2.34
XLogP  3.248
HDA  5
HBD  1
Rotatable Bonds  5
TPSA  69.97
RO5 Violation  0