Drug Information

Drug ID:  NPD206
Drug Name:  
Molecular Formula:  C10H12N2OS
Canonical SMILES:  O=C1[C@H](C)S[C@@H](N1C)c1cccnc1
Standard InCHI:  InChI=1S/C10H12N2OS/c1-7-9(13)12(2)10(14-7)8-4-3-5-11-6-8/h3-7,10H,1-2H3/t7-,10+/m0/s1
Standard InCHIKey:  FZXAQGVGSAANBR-OIBJUYFYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD206

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 0.8489 NPC65408
Intermediate Similarity 0.806 NPC182570
Intermediate Similarity 0.806 NPC265605
Intermediate Similarity 0.806 NPC48564
Intermediate Similarity 0.7812 NPC76540
Intermediate Similarity 0.7769 NPC27802
Intermediate Similarity 0.7673 NPC91895
Intermediate Similarity 0.7626 NPC27740
Intermediate Similarity 0.7589 NPC471313
Intermediate Similarity 0.7589 NPC471311
Intermediate Similarity 0.7532 NPC200214
Intermediate Similarity 0.75 NPC240136
Intermediate Similarity 0.75 NPC471402
Intermediate Similarity 0.75 NPC297486
Intermediate Similarity 0.7468 NPC472260
Intermediate Similarity 0.7429 NPC290094
Intermediate Similarity 0.7388 NPC235843
Intermediate Similarity 0.7379 NPC324611
Intermediate Similarity 0.7344 NPC83987
Intermediate Similarity 0.7343 NPC212125
Intermediate Similarity 0.7333 NPC473901
Intermediate Similarity 0.7329 NPC330326
Intermediate Similarity 0.7319 NPC91958
Intermediate Similarity 0.7292 NPC89490
Intermediate Similarity 0.7292 NPC471589
Intermediate Similarity 0.7273 NPC169625
Intermediate Similarity 0.7273 NPC202957
Intermediate Similarity 0.726 NPC471322
Intermediate Similarity 0.7255 NPC285731
Intermediate Similarity 0.7254 NPC476322
Intermediate Similarity 0.7244 NPC216713
Intermediate Similarity 0.7241 NPC475105
Intermediate Similarity 0.7241 NPC475090
Intermediate Similarity 0.7241 NPC329896
Intermediate Similarity 0.7234 NPC56856
Intermediate Similarity 0.7203 NPC166424
Intermediate Similarity 0.7203 NPC245244
Intermediate Similarity 0.7203 NPC146373
Intermediate Similarity 0.7194 NPC143603
Intermediate Similarity 0.7181 NPC29702
Intermediate Similarity 0.7143 NPC231655
Intermediate Similarity 0.7143 NPC11863
Intermediate Similarity 0.7134 NPC470823
Intermediate Similarity 0.7133 NPC471312
Intermediate Similarity 0.7125 NPC293487
Intermediate Similarity 0.7103 NPC306397
Intermediate Similarity 0.7099 NPC478184
Intermediate Similarity 0.7099 NPC478182
Intermediate Similarity 0.7095 NPC322488
Intermediate Similarity 0.7051 NPC471957
Intermediate Similarity 0.7032 NPC470440
Intermediate Similarity 0.7027 NPC256893
Intermediate Similarity 0.7012 NPC56233
Intermediate Similarity 0.7007 NPC476131
Remote Similarity 0.6993 NPC329825
Remote Similarity 0.6986 NPC165370
Remote Similarity 0.6959 NPC315320
Remote Similarity 0.6959 NPC69914
Remote Similarity 0.6949 NPC294693
Remote Similarity 0.6944 NPC46358
Remote Similarity 0.6933 NPC478185
Remote Similarity 0.6928 NPC110126
Remote Similarity 0.6923 NPC467188
Remote Similarity 0.6918 NPC135488
Remote Similarity 0.6913 NPC101165
Remote Similarity 0.6909 NPC114637
Remote Similarity 0.6909 NPC478183
Remote Similarity 0.6908 NPC150259
Remote Similarity 0.6903 NPC190296
Remote Similarity 0.6883 NPC238499
Remote Similarity 0.6882 NPC248462
Remote Similarity 0.6859 NPC159630
Remote Similarity 0.6859 NPC230085
Remote Similarity 0.6855 NPC473878
Remote Similarity 0.6846 NPC282398
Remote Similarity 0.6835 NPC105811
Remote Similarity 0.6835 NPC477974
Remote Similarity 0.6826 NPC32534
Remote Similarity 0.6818 NPC73767
Remote Similarity 0.6815 NPC314372
Remote Similarity 0.6805 NPC469529
Remote Similarity 0.6797 NPC105127
Remote Similarity 0.6797 NPC84911
Remote Similarity 0.6797 NPC472288
Remote Similarity 0.6797 NPC114310
Remote Similarity 0.6797 NPC314102
Remote Similarity 0.6797 NPC251722
Remote Similarity 0.6779 NPC71236
Remote Similarity 0.6752 NPC471323
Remote Similarity 0.675 NPC40070
Remote Similarity 0.6748 NPC129721
Remote Similarity 0.6739 NPC143325
Remote Similarity 0.6738 NPC84268
Remote Similarity 0.6732 NPC96102
Remote Similarity 0.6732 NPC261195
Remote Similarity 0.6732 NPC29886
Remote Similarity 0.6731 NPC476454
Remote Similarity 0.673 NPC100726
Remote Similarity 0.673 NPC470111
Remote Similarity 0.6725 NPC248454
Remote Similarity 0.6725 NPC64436
Remote Similarity 0.6711 NPC313823
Remote Similarity 0.671 NPC32002
Remote Similarity 0.671 NPC315348
Remote Similarity 0.671 NPC316811
Remote Similarity 0.6709 NPC159856
Remote Similarity 0.6708 NPC470679
Remote Similarity 0.6708 NPC70406
Remote Similarity 0.6708 NPC217021
Remote Similarity 0.669 NPC476566
Remote Similarity 0.6689 NPC82295
Remote Similarity 0.6688 NPC477977
Remote Similarity 0.6686 NPC12649
Remote Similarity 0.6686 NPC11126
Remote Similarity 0.6667 NPC469779
Remote Similarity 0.6667 NPC469761
Remote Similarity 0.6667 NPC281094
Remote Similarity 0.6667 NPC469780
Remote Similarity 0.6667 NPC107287
Remote Similarity 0.6667 NPC469767
Remote Similarity 0.6667 NPC469783
Remote Similarity 0.6667 NPC469768
Remote Similarity 0.6667 NPC469784
Remote Similarity 0.6647 NPC24864
Remote Similarity 0.6646 NPC24678
Remote Similarity 0.6646 NPC105818
Remote Similarity 0.6626 NPC263455
Remote Similarity 0.6626 NPC209362
Remote Similarity 0.6625 NPC201380
Remote Similarity 0.6625 NPC112741
Remote Similarity 0.6625 NPC179787
Remote Similarity 0.6624 NPC469766
Remote Similarity 0.6623 NPC328029
Remote Similarity 0.6607 NPC475920
Remote Similarity 0.6606 NPC80681
Remote Similarity 0.6605 NPC470233
Remote Similarity 0.6604 NPC167400
Remote Similarity 0.6603 NPC104483
Remote Similarity 0.6584 NPC321911
Remote Similarity 0.6573 NPC103119
Remote Similarity 0.6573 NPC255909
Remote Similarity 0.6571 NPC163055
Remote Similarity 0.6564 NPC25008
Remote Similarity 0.6564 NPC73952
Remote Similarity 0.6564 NPC469786
Remote Similarity 0.6564 NPC259644
Remote Similarity 0.6564 NPC312860
Remote Similarity 0.6564 NPC469765
Remote Similarity 0.6564 NPC251391
Remote Similarity 0.6564 NPC469763
Remote Similarity 0.6564 NPC469760
Remote Similarity 0.6562 NPC478186
Remote Similarity 0.6562 NPC63545
Remote Similarity 0.6561 NPC279081
Remote Similarity 0.6552 NPC164228
Remote Similarity 0.6548 NPC233380
Remote Similarity 0.6545 NPC138018
Remote Similarity 0.6543 NPC313889
Remote Similarity 0.6538 NPC104049
Remote Similarity 0.6534 NPC228835
Remote Similarity 0.6532 NPC240088
Remote Similarity 0.6532 NPC473380
Remote Similarity 0.6529 NPC116961
Remote Similarity 0.6527 NPC194881
Remote Similarity 0.6527 NPC242116
Remote Similarity 0.6524 NPC80597
Remote Similarity 0.6524 NPC211572
Remote Similarity 0.6524 NPC70922
Remote Similarity 0.6524 NPC212376
Remote Similarity 0.6524 NPC75540
Remote Similarity 0.6524 NPC229055
Remote Similarity 0.6522 NPC469811
Remote Similarity 0.6519 NPC88121
Remote Similarity 0.6519 NPC277157
Remote Similarity 0.651 NPC151489
Remote Similarity 0.6505 NPC106757
Remote Similarity 0.6503 NPC272483
Remote Similarity 0.65 NPC86288
Remote Similarity 0.65 NPC473763
Remote Similarity 0.65 NPC117244
Remote Similarity 0.6494 NPC265710
Remote Similarity 0.6488 NPC265100
Remote Similarity 0.6485 NPC74357
Remote Similarity 0.6485 NPC51054
Remote Similarity 0.6467 NPC470680
Remote Similarity 0.6467 NPC100104
Remote Similarity 0.6461 NPC94752
Remote Similarity 0.6457 NPC16659
Remote Similarity 0.6457 NPC73994
Remote Similarity 0.6456 NPC230002
Remote Similarity 0.6452 NPC291517
Remote Similarity 0.6452 NPC198988
Remote Similarity 0.6446 NPC213914
Remote Similarity 0.6446 NPC236711
Remote Similarity 0.6446 NPC469897
Remote Similarity 0.6442 NPC471655
Remote Similarity 0.6442 NPC148592
Remote Similarity 0.6441 NPC477003
Remote Similarity 0.6437 NPC83774
Remote Similarity 0.6436 NPC88115

Drug Structure

External Identifiers

TTD   DIB003777
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   178014
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  208.07
ALogP  0.0845
MLogP  2.12
XLogP  0.936
HDA  3
HBD  0
Rotatable Bonds  3
TPSA  58.5
RO5 Violation  0