Drug Information

Drug ID:  NPD4008
Drug Name:  Methixene
Molecular Formula:  C20H23NS
Canonical SMILES:  CN1CCCC(C1)CC1c2ccccc2Sc2c1cccc2
Standard InCHI:  InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
Standard InCHIKey:  MJFJKKXQDNNUJF-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD4008

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 0.7525 NPC470926
Intermediate Similarity 0.7071 NPC104070
Intermediate Similarity 0.7064 NPC239854
Intermediate Similarity 0.7041 NPC231986
Intermediate Similarity 0.703 NPC148231
Remote Similarity 0.6981 NPC329430
Remote Similarity 0.6832 NPC133162
Remote Similarity 0.6818 NPC474582
Remote Similarity 0.6772 NPC473417
Remote Similarity 0.6733 NPC474088
Remote Similarity 0.6701 NPC271642
Remote Similarity 0.6667 NPC169016
Remote Similarity 0.6636 NPC473661
Remote Similarity 0.6635 NPC60408
Remote Similarity 0.6598 NPC98976
Remote Similarity 0.6596 NPC5324
Remote Similarity 0.6579 NPC167336
Remote Similarity 0.6579 NPC474695
Remote Similarity 0.6562 NPC244738
Remote Similarity 0.6538 NPC258046
Remote Similarity 0.6531 NPC139658
Remote Similarity 0.6476 NPC305602
Remote Similarity 0.6476 NPC17497
Remote Similarity 0.646 NPC291610
Remote Similarity 0.6435 NPC473418
Remote Similarity 0.6413 NPC22627
Remote Similarity 0.6392 NPC212463
Remote Similarity 0.6356 NPC65855
Remote Similarity 0.6356 NPC292758
Remote Similarity 0.6304 NPC22786
Remote Similarity 0.6275 NPC475289
Remote Similarity 0.6275 NPC475573
Remote Similarity 0.6273 NPC322040
Remote Similarity 0.6263 NPC276699
Remote Similarity 0.625 NPC119677
Remote Similarity 0.6238 NPC12857
Remote Similarity 0.6237 NPC113670
Remote Similarity 0.6226 NPC203076
Remote Similarity 0.6224 NPC54269
Remote Similarity 0.6211 NPC267443
Remote Similarity 0.6211 NPC52330
Remote Similarity 0.6196 NPC246588
Remote Similarity 0.6196 NPC135924
Remote Similarity 0.6196 NPC210849
Remote Similarity 0.6186 NPC229235
Remote Similarity 0.6176 NPC159661
Remote Similarity 0.617 NPC198023
Remote Similarity 0.617 NPC32312
Remote Similarity 0.617 NPC155172
Remote Similarity 0.6162 NPC299134
Remote Similarity 0.6162 NPC122327
Remote Similarity 0.6162 NPC112609
Remote Similarity 0.6162 NPC113000
Remote Similarity 0.6142 NPC475915
Remote Similarity 0.6142 NPC314192
Remote Similarity 0.6139 NPC3190
Remote Similarity 0.6139 NPC290638
Remote Similarity 0.6139 NPC249018
Remote Similarity 0.6117 NPC315216
Remote Similarity 0.6105 NPC36440
Remote Similarity 0.6098 NPC246904
Remote Similarity 0.6082 NPC139416
Remote Similarity 0.6082 NPC213570
Remote Similarity 0.6082 NPC246822
Remote Similarity 0.6064 NPC88566
Remote Similarity 0.6064 NPC45756
Remote Similarity 0.6053 NPC120203
Remote Similarity 0.6048 NPC473573
Remote Similarity 0.604 NPC302129
Remote Similarity 0.6032 NPC264580
Remote Similarity 0.602 NPC72670
Remote Similarity 0.6019 NPC53492
Remote Similarity 0.6 NPC291066
Remote Similarity 0.6 NPC14326
Remote Similarity 0.5982 NPC71140
Remote Similarity 0.598 NPC325662
Remote Similarity 0.598 NPC98269
Remote Similarity 0.5978 NPC36357
Remote Similarity 0.5978 NPC114327
Remote Similarity 0.5966 NPC45033
Remote Similarity 0.596 NPC1008
Remote Similarity 0.596 NPC135433
Remote Similarity 0.596 NPC39799
Remote Similarity 0.596 NPC158028
Remote Similarity 0.596 NPC226999
Remote Similarity 0.596 NPC280135
Remote Similarity 0.596 NPC193578
Remote Similarity 0.596 NPC87099
Remote Similarity 0.5957 NPC71009
Remote Similarity 0.5957 NPC29680
Remote Similarity 0.595 NPC158854
Remote Similarity 0.5941 NPC307195
Remote Similarity 0.5938 NPC302169
Remote Similarity 0.5938 NPC178527
Remote Similarity 0.5932 NPC328877
Remote Similarity 0.5932 NPC469974
Remote Similarity 0.5922 NPC66270
Remote Similarity 0.5922 NPC245896
Remote Similarity 0.5918 NPC473206
Remote Similarity 0.5909 NPC252794
Remote Similarity 0.5877 NPC317400
Remote Similarity 0.5874 NPC313850
Remote Similarity 0.5872 NPC473031
Remote Similarity 0.587 NPC65873
Remote Similarity 0.587 NPC120441
Remote Similarity 0.587 NPC300345
Remote Similarity 0.587 NPC212114
Remote Similarity 0.5862 NPC321617
Remote Similarity 0.5859 NPC219246
Remote Similarity 0.5859 NPC263385
Remote Similarity 0.5859 NPC251490
Remote Similarity 0.5856 NPC172128
Remote Similarity 0.5851 NPC310758
Remote Similarity 0.5851 NPC150196
Remote Similarity 0.5851 NPC238023
Remote Similarity 0.5851 NPC248705
Remote Similarity 0.5851 NPC54368
Remote Similarity 0.5842 NPC258492
Remote Similarity 0.5842 NPC96835
Remote Similarity 0.5826 NPC472258
Remote Similarity 0.5826 NPC311242
Remote Similarity 0.5818 NPC12429
Remote Similarity 0.5812 NPC316797
Remote Similarity 0.581 NPC50063
Remote Similarity 0.5789 NPC108339
Remote Similarity 0.5789 NPC256452
Remote Similarity 0.5789 NPC200745
Remote Similarity 0.5769 NPC255345
Remote Similarity 0.5766 NPC470877
Remote Similarity 0.5761 NPC269586
Remote Similarity 0.5761 NPC198841
Remote Similarity 0.5758 NPC307020
Remote Similarity 0.5758 NPC297358
Remote Similarity 0.5758 NPC200936
Remote Similarity 0.5745 NPC147062
Remote Similarity 0.5743 NPC1901
Remote Similarity 0.5739 NPC471319
Remote Similarity 0.5739 NPC471320
Remote Similarity 0.5735 NPC126859
Remote Similarity 0.5735 NPC89769
Remote Similarity 0.5735 NPC259665
Remote Similarity 0.5729 NPC50266
Remote Similarity 0.5728 NPC110264
Remote Similarity 0.5714 NPC159178
Remote Similarity 0.5714 NPC74936
Remote Similarity 0.5714 NPC471307
Remote Similarity 0.5714 NPC209764
Remote Similarity 0.5714 NPC78041
Remote Similarity 0.5714 NPC121872
Remote Similarity 0.5714 NPC6107
Remote Similarity 0.5714 NPC141139
Remote Similarity 0.5703 NPC313449
Remote Similarity 0.5703 NPC192209
Remote Similarity 0.5702 NPC300455
Remote Similarity 0.5702 NPC469330
Remote Similarity 0.5702 NPC474974
Remote Similarity 0.5688 NPC3210
Remote Similarity 0.5684 NPC45255
Remote Similarity 0.5678 NPC469457
Remote Similarity 0.5673 NPC9796
Remote Similarity 0.5659 NPC320656
Remote Similarity 0.5657 NPC22760
Remote Similarity 0.5652 NPC277704
Remote Similarity 0.5652 NPC303045
Remote Similarity 0.5652 NPC161972
Remote Similarity 0.5652 NPC313663
Remote Similarity 0.5652 NPC149436
Remote Similarity 0.5641 NPC322598
Remote Similarity 0.5639 NPC285394
Remote Similarity 0.5638 NPC8235
Remote Similarity 0.5638 NPC64270
Remote Similarity 0.5635 NPC187036
Remote Similarity 0.563 NPC478079
Remote Similarity 0.5625 NPC66517
Remote Similarity 0.5625 NPC176858
Remote Similarity 0.5625 NPC470544
Remote Similarity 0.5612 NPC289915
Remote Similarity 0.5612 NPC113837
Remote Similarity 0.5606 NPC317474
Remote Similarity 0.5606 NPC213126
Remote Similarity 0.5606 NPC109151
Remote Similarity 0.5606 NPC84281
Remote Similarity 0.5606 NPC169485
Remote Similarity 0.5606 NPC291027
Remote Similarity 0.5603 NPC25565
Remote Similarity 0.56 NPC475013

Drug Structure

External Identifiers

TTD   DAP000346
DrugBank   DB00340
ChEMBL   CHEMBL1201342
IUPHAR/BPS   7232
PharmaGKB   PA164783811
KEGG Drug   D01871
PubChem CID   4167
ChEBI   51024
CAS Number  

Drug Properties

Molecular Weight  309.16
ALogP  0.3223
MLogP  3.44
XLogP  5.786
HDA  1
HBD  0
Rotatable Bonds  3
TPSA  28.54
RO5 Violation  1