Drug Information

Drug ID:  NPD2090
Drug Name:  Cephradine
Molecular Formula:  C16H19N3O4S
Canonical SMILES:  OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)[C@@H](C1=CCC=CC1)N
Standard InCHI:  InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
Standard InCHIKey:  RDLPVSKMFDYCOR-UEKVPHQBSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD2090

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 0.7944 NPC144780
Intermediate Similarity 0.7563 NPC288109
Intermediate Similarity 0.7391 NPC13470
Remote Similarity 0.6667 NPC59249
Remote Similarity 0.6667 NPC315388
Remote Similarity 0.6479 NPC468984
Remote Similarity 0.6466 NPC117829
Remote Similarity 0.6441 NPC473364
Remote Similarity 0.6231 NPC470300
Remote Similarity 0.6187 NPC476158
Remote Similarity 0.6017 NPC38172
Remote Similarity 0.6 NPC157173
Remote Similarity 0.6 NPC473495
Remote Similarity 0.5985 NPC476155
Remote Similarity 0.5985 NPC17581
Remote Similarity 0.5966 NPC313265
Remote Similarity 0.5913 NPC202056
Remote Similarity 0.5854 NPC474985
Remote Similarity 0.5839 NPC97580
Remote Similarity 0.5821 NPC470788
Remote Similarity 0.5812 NPC320057
Remote Similarity 0.5785 NPC469739
Remote Similarity 0.5766 NPC55732
Remote Similarity 0.5758 NPC103391
Remote Similarity 0.5758 NPC472536
Remote Similarity 0.5752 NPC184473
Remote Similarity 0.5669 NPC205176
Remote Similarity 0.5645 NPC132931
Remote Similarity 0.5639 NPC474984
Remote Similarity 0.5635 NPC72401
Remote Similarity 0.5635 NPC325339
Remote Similarity 0.5634 NPC41162
Remote Similarity 0.5614 NPC6902
Remote Similarity 0.5614 NPC284456
Remote Similarity 0.56 NPC475791
Remote Similarity 0.56 NPC13175

Drug Structure

External Identifiers

TTD   DAP000454
DrugBank   DB01333
ChEMBL   CHEMBL1604
IUPHAR/BPS   4830
PharmaGKB   PA448890
KEGG Drug   D00264
PubChem CID   38103
ChEBI   3547
CAS Number  38821-53-3

Drug Properties

Molecular Weight  349.11
ALogP  0.3051
MLogP  2.34
XLogP  -2.711
HDA  7
HBD  3
Rotatable Bonds  8
TPSA  141.52
RO5 Violation  0