Drug Information

Drug ID:  NPD15
Drug Name:  Cyclobarbital Calcium
Molecular Formula:  2C12H16N2O3.Ca
Canonical SMILES:  CCC1(C2=CCCCC2)C(=NC(=O)N=C1O)O.CCC1(C2=CCCCC2)C(=NC(=O)N=C1[O-])[O-].[Ca+2]
Standard InCHI:  InChI=1S/2C12H16N2O3.Ca/c2*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h2*6H,2-5,7H2,1H3,(H2,13,14,15,16,17);/q;;+2/p-2
Standard InCHIKey:  LQOCSNZFBLPUID-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD15

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 0.806 NPC124849
Intermediate Similarity 0.806 NPC21848
Remote Similarity 0.6867 NPC224072
Remote Similarity 0.6471 NPC39966
Remote Similarity 0.6429 NPC218525
Remote Similarity 0.6364 NPC96962
Remote Similarity 0.6351 NPC475251
Remote Similarity 0.6267 NPC81615
Remote Similarity 0.6237 NPC243985
Remote Similarity 0.6237 NPC280710
Remote Similarity 0.6232 NPC35519
Remote Similarity 0.6232 NPC179169
Remote Similarity 0.6232 NPC181255
Remote Similarity 0.6232 NPC306195
Remote Similarity 0.6232 NPC157781
Remote Similarity 0.6222 NPC34754
Remote Similarity 0.6222 NPC316186
Remote Similarity 0.6216 NPC135648
Remote Similarity 0.6211 NPC240650
Remote Similarity 0.6207 NPC471595
Remote Similarity 0.6203 NPC473893
Remote Similarity 0.6184 NPC290367
Remote Similarity 0.6125 NPC92801
Remote Similarity 0.6118 NPC471597
Remote Similarity 0.6111 NPC179024
Remote Similarity 0.6098 NPC471797
Remote Similarity 0.6098 NPC102463
Remote Similarity 0.6087 NPC214584
Remote Similarity 0.6087 NPC26906
Remote Similarity 0.6081 NPC329003
Remote Similarity 0.6081 NPC325550
Remote Similarity 0.6081 NPC326524
Remote Similarity 0.6076 NPC208999
Remote Similarity 0.6064 NPC477290
Remote Similarity 0.6053 NPC211291
Remote Similarity 0.6053 NPC316674
Remote Similarity 0.6053 NPC133368
Remote Similarity 0.6049 NPC84790
Remote Similarity 0.6049 NPC160817
Remote Similarity 0.6049 NPC242001
Remote Similarity 0.6026 NPC279434
Remote Similarity 0.6026 NPC222366
Remote Similarity 0.6026 NPC476039
Remote Similarity 0.6026 NPC286669
Remote Similarity 0.6022 NPC314500
Remote Similarity 0.6 NPC471560
Remote Similarity 0.6 NPC177112
Remote Similarity 0.6 NPC188341
Remote Similarity 0.6 NPC71506
Remote Similarity 0.6 NPC49494
Remote Similarity 0.5976 NPC471799
Remote Similarity 0.5974 NPC323424
Remote Similarity 0.5974 NPC110241
Remote Similarity 0.5974 NPC96793
Remote Similarity 0.5952 NPC69143
Remote Similarity 0.5952 NPC470525
Remote Similarity 0.5949 NPC69649
Remote Similarity 0.5949 NPC114651
Remote Similarity 0.5949 NPC68703
Remote Similarity 0.5949 NPC197805
Remote Similarity 0.5949 NPC45782
Remote Similarity 0.5949 NPC171225
Remote Similarity 0.5946 NPC321030
Remote Similarity 0.5926 NPC34834
Remote Similarity 0.5926 NPC145498
Remote Similarity 0.5921 NPC282694
Remote Similarity 0.5921 NPC194208
Remote Similarity 0.5921 NPC79576
Remote Similarity 0.5918 NPC275686
Remote Similarity 0.5914 NPC474964
Remote Similarity 0.5914 NPC477288
Remote Similarity 0.5904 NPC103958
Remote Similarity 0.5904 NPC183503
Remote Similarity 0.5904 NPC241854
Remote Similarity 0.5904 NPC477138
Remote Similarity 0.5904 NPC213223
Remote Similarity 0.5904 NPC91858
Remote Similarity 0.5904 NPC301065
Remote Similarity 0.5904 NPC161923
Remote Similarity 0.5904 NPC283908
Remote Similarity 0.5904 NPC243342
Remote Similarity 0.5904 NPC251970
Remote Similarity 0.5904 NPC476046
Remote Similarity 0.59 NPC45365
Remote Similarity 0.59 NPC293299
Remote Similarity 0.5897 NPC163678
Remote Similarity 0.5895 NPC473314
Remote Similarity 0.589 NPC48891
Remote Similarity 0.5882 NPC283619
Remote Similarity 0.5882 NPC477924
Remote Similarity 0.5876 NPC4834
Remote Similarity 0.5875 NPC96484
Remote Similarity 0.5875 NPC216460
Remote Similarity 0.5867 NPC122239
Remote Similarity 0.5867 NPC5698
Remote Similarity 0.5857 NPC261571
Remote Similarity 0.5854 NPC164022
Remote Similarity 0.5851 NPC476064
Remote Similarity 0.5844 NPC174956
Remote Similarity 0.5844 NPC83200
Remote Similarity 0.5843 NPC477584
Remote Similarity 0.5833 NPC133580
Remote Similarity 0.5833 NPC66566
Remote Similarity 0.5833 NPC192540
Remote Similarity 0.5833 NPC477923
Remote Similarity 0.5833 NPC279666
Remote Similarity 0.5833 NPC291503
Remote Similarity 0.5833 NPC476795
Remote Similarity 0.5823 NPC149680
Remote Similarity 0.5823 NPC267027
Remote Similarity 0.5823 NPC202017
Remote Similarity 0.5823 NPC326310
Remote Similarity 0.5802 NPC474248
Remote Similarity 0.58 NPC50815
Remote Similarity 0.58 NPC247060
Remote Similarity 0.5795 NPC475724
Remote Similarity 0.5795 NPC477582
Remote Similarity 0.5789 NPC252809
Remote Similarity 0.5789 NPC240506
Remote Similarity 0.5789 NPC323153
Remote Similarity 0.5789 NPC66020
Remote Similarity 0.5783 NPC265485
Remote Similarity 0.5783 NPC220939
Remote Similarity 0.5783 NPC247586
Remote Similarity 0.5783 NPC259049
Remote Similarity 0.5783 NPC474140
Remote Similarity 0.5778 NPC477199
Remote Similarity 0.5778 NPC477289
Remote Similarity 0.5775 NPC294358
Remote Similarity 0.5775 NPC40417
Remote Similarity 0.5773 NPC475503
Remote Similarity 0.5769 NPC225415
Remote Similarity 0.5769 NPC107540
Remote Similarity 0.5769 NPC234767
Remote Similarity 0.5765 NPC250621
Remote Similarity 0.5765 NPC274079
Remote Similarity 0.5765 NPC265588
Remote Similarity 0.5765 NPC321381
Remote Similarity 0.5765 NPC263582
Remote Similarity 0.5765 NPC96319
Remote Similarity 0.5765 NPC309399
Remote Similarity 0.5765 NPC321016
Remote Similarity 0.5765 NPC477925
Remote Similarity 0.5765 NPC107059
Remote Similarity 0.5765 NPC180886
Remote Similarity 0.5753 NPC148216
Remote Similarity 0.5753 NPC130209
Remote Similarity 0.5753 NPC148163
Remote Similarity 0.5753 NPC298299
Remote Similarity 0.575 NPC82337
Remote Similarity 0.5747 NPC53744
Remote Similarity 0.5747 NPC31258
Remote Similarity 0.5747 NPC199595
Remote Similarity 0.5747 NPC100906
Remote Similarity 0.5743 NPC90538
Remote Similarity 0.5733 NPC10017
Remote Similarity 0.5732 NPC475728
Remote Similarity 0.573 NPC477583
Remote Similarity 0.573 NPC477581
Remote Similarity 0.5714 NPC27395
Remote Similarity 0.5714 NPC147438
Remote Similarity 0.5714 NPC22134
Remote Similarity 0.5714 NPC329090
Remote Similarity 0.5714 NPC210346
Remote Similarity 0.5714 NPC237591
Remote Similarity 0.5714 NPC3753
Remote Similarity 0.5714 NPC329773
Remote Similarity 0.5699 NPC324405
Remote Similarity 0.5698 NPC165711
Remote Similarity 0.5698 NPC471897
Remote Similarity 0.5698 NPC471899
Remote Similarity 0.5698 NPC107039
Remote Similarity 0.5698 NPC197659
Remote Similarity 0.5698 NPC198968
Remote Similarity 0.5698 NPC266193
Remote Similarity 0.5698 NPC97377
Remote Similarity 0.5698 NPC318495
Remote Similarity 0.5698 NPC74995
Remote Similarity 0.5698 NPC91594
Remote Similarity 0.5698 NPC155986
Remote Similarity 0.5698 NPC257666
Remote Similarity 0.5698 NPC471798
Remote Similarity 0.5696 NPC287339
Remote Similarity 0.5696 NPC471200
Remote Similarity 0.5696 NPC61503
Remote Similarity 0.5682 NPC108955
Remote Similarity 0.5682 NPC2482
Remote Similarity 0.5679 NPC94192
Remote Similarity 0.5679 NPC32055
Remote Similarity 0.5679 NPC167527
Remote Similarity 0.5679 NPC160209
Remote Similarity 0.5676 NPC274396
Remote Similarity 0.5676 NPC264779
Remote Similarity 0.5676 NPC39068
Remote Similarity 0.567 NPC303045
Remote Similarity 0.567 NPC161972
Remote Similarity 0.5663 NPC477792
Remote Similarity 0.5663 NPC242992
Remote Similarity 0.5663 NPC167706
Remote Similarity 0.5663 NPC469343

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  236.12
ALogP  -1.1094
MLogP  2.23
XLogP  2.597
HDA  5
HBD  2
Rotatable Bonds  5
TPSA  82.25
RO5 Violation  0