Drug Information

Drug ID:  NPD1978
Drug Name:  Cephalothin Sodium
Molecular Formula:  C16H16N2O6S2.Na
Canonical SMILES:  CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C(Cc1cccs1)[O-].[Na+]
Standard InCHI:  InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1
Standard InCHIKey:  VUFGUVLLDPOSBC-XRZFDKQNSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1978

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 0.7484 NPC13470
Remote Similarity 0.6987 NPC468984
Remote Similarity 0.6906 NPC190955
Remote Similarity 0.6824 NPC315388
Remote Similarity 0.6791 NPC143325
Remote Similarity 0.6413 NPC122427
Remote Similarity 0.6413 NPC329961
Remote Similarity 0.638 NPC471680
Remote Similarity 0.6344 NPC165538
Remote Similarity 0.628 NPC322878
Remote Similarity 0.6266 NPC246079
Remote Similarity 0.6228 NPC283783
Remote Similarity 0.6216 NPC288109
Remote Similarity 0.6214 NPC11466
Remote Similarity 0.6205 NPC128237
Remote Similarity 0.6205 NPC83790
Remote Similarity 0.6168 NPC105717
Remote Similarity 0.6139 NPC300315
Remote Similarity 0.6111 NPC317725
Remote Similarity 0.6111 NPC317362
Remote Similarity 0.6111 NPC475350
Remote Similarity 0.6111 NPC145178
Remote Similarity 0.6111 NPC326407
Remote Similarity 0.6111 NPC318930
Remote Similarity 0.6111 NPC14877
Remote Similarity 0.6108 NPC135121
Remote Similarity 0.6084 NPC201244
Remote Similarity 0.6084 NPC477217
Remote Similarity 0.6024 NPC315283
Remote Similarity 0.6024 NPC314388
Remote Similarity 0.6023 NPC286551
Remote Similarity 0.602 NPC251036
Remote Similarity 0.5988 NPC313867
Remote Similarity 0.5988 NPC316008
Remote Similarity 0.5976 NPC89489
Remote Similarity 0.5976 NPC77992
Remote Similarity 0.5957 NPC4910
Remote Similarity 0.5957 NPC120203
Remote Similarity 0.5957 NPC329731
Remote Similarity 0.5952 NPC314358
Remote Similarity 0.5929 NPC144780
Remote Similarity 0.5915 NPC471265
Remote Similarity 0.5915 NPC127741
Remote Similarity 0.5915 NPC471264
Remote Similarity 0.5914 NPC161143
Remote Similarity 0.5912 NPC166487
Remote Similarity 0.5906 NPC7817
Remote Similarity 0.5906 NPC475168
Remote Similarity 0.5904 NPC269398
Remote Similarity 0.5904 NPC263493
Remote Similarity 0.5899 NPC300455
Remote Similarity 0.5893 NPC266741
Remote Similarity 0.5879 NPC470884
Remote Similarity 0.5879 NPC178662
Remote Similarity 0.5879 NPC476133
Remote Similarity 0.5879 NPC92784
Remote Similarity 0.5879 NPC98424
Remote Similarity 0.5864 NPC477526
Remote Similarity 0.5858 NPC81026
Remote Similarity 0.5855 NPC184933
Remote Similarity 0.5855 NPC59827
Remote Similarity 0.5851 NPC96016
Remote Similarity 0.5841 NPC475196
Remote Similarity 0.5833 NPC202521
Remote Similarity 0.5824 NPC145113
Remote Similarity 0.5824 NPC225648
Remote Similarity 0.5824 NPC329761
Remote Similarity 0.5817 NPC239357
Remote Similarity 0.5805 NPC470902
Remote Similarity 0.5799 NPC209509
Remote Similarity 0.5789 NPC32356
Remote Similarity 0.5782 NPC475086
Remote Similarity 0.5779 NPC75498
Remote Similarity 0.5774 NPC161069
Remote Similarity 0.5769 NPC476990
Remote Similarity 0.5765 NPC477527
Remote Similarity 0.5759 NPC477163
Remote Similarity 0.5759 NPC6975
Remote Similarity 0.5723 NPC68865
Remote Similarity 0.5722 NPC472923
Remote Similarity 0.5714 NPC168113
Remote Similarity 0.5714 NPC39431
Remote Similarity 0.5706 NPC5620
Remote Similarity 0.5696 NPC252878
Remote Similarity 0.5695 NPC475013
Remote Similarity 0.568 NPC176226
Remote Similarity 0.568 NPC197682
Remote Similarity 0.568 NPC139326
Remote Similarity 0.5679 NPC469666
Remote Similarity 0.5672 NPC257511
Remote Similarity 0.5669 NPC476183
Remote Similarity 0.566 NPC46427
Remote Similarity 0.5658 NPC273814
Remote Similarity 0.5655 NPC239762
Remote Similarity 0.5655 NPC163392
Remote Similarity 0.5647 NPC476978
Remote Similarity 0.5641 NPC220698
Remote Similarity 0.564 NPC138775
Remote Similarity 0.564 NPC311658
Remote Similarity 0.5633 NPC476184
Remote Similarity 0.5633 NPC476281
Remote Similarity 0.5632 NPC119481
Remote Similarity 0.5628 NPC24990
Remote Similarity 0.5621 NPC476048
Remote Similarity 0.5621 NPC469426
Remote Similarity 0.5621 NPC469427
Remote Similarity 0.5618 NPC323336
Remote Similarity 0.5618 NPC326349
Remote Similarity 0.5613 NPC14672
Remote Similarity 0.5613 NPC315276
Remote Similarity 0.5613 NPC470544
Remote Similarity 0.5613 NPC285926
Remote Similarity 0.5612 NPC239660
Remote Similarity 0.5612 NPC106235
Remote Similarity 0.561 NPC130309
Remote Similarity 0.5607 NPC240848
Remote Similarity 0.5607 NPC189908
Remote Similarity 0.5607 NPC9373
Remote Similarity 0.56 NPC162104

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  395.04
ALogP  -0.6755
MLogP  2.12
XLogP  0.385
HDA  8
HBD  1
Rotatable Bonds  10
TPSA  172.87
RO5 Violation  0