Drug Information

Drug ID:  NPD6712
Drug Name:  Clofazimine
Molecular Formula:  C27H22Cl2N4
Canonical SMILES:  Clc1ccc(cc1)Nc1cc2nc3ccccc3n(c2cc1=NC(C)C)c1ccc(cc1)Cl
Standard InCHI:  InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3
Standard InCHIKey:  WDQPAMHFFCXSNU-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD6712

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
High Similarity 1.0 NPC469949
Intermediate Similarity 0.7328 NPC125416
Remote Similarity 0.6889 NPC313449
Remote Similarity 0.6718 NPC77294
Remote Similarity 0.6716 NPC296163
Remote Similarity 0.6667 NPC9856
Remote Similarity 0.6642 NPC192209
Remote Similarity 0.6639 NPC229477
Remote Similarity 0.6622 NPC325599
Remote Similarity 0.6496 NPC143156
Remote Similarity 0.6463 NPC53044
Remote Similarity 0.6385 NPC291610
Remote Similarity 0.635 NPC187036
Remote Similarity 0.6343 NPC302790
Remote Similarity 0.6258 NPC475990
Remote Similarity 0.6241 NPC313362
Remote Similarity 0.6236 NPC316018
Remote Similarity 0.6236 NPC315617
Remote Similarity 0.6236 NPC316359
Remote Similarity 0.6236 NPC314058
Remote Similarity 0.6235 NPC476464
Remote Similarity 0.6224 NPC475915
Remote Similarity 0.6212 NPC474430
Remote Similarity 0.6198 NPC134825
Remote Similarity 0.6154 NPC317564
Remote Similarity 0.6148 NPC79618
Remote Similarity 0.6148 NPC434
Remote Similarity 0.6143 NPC288232
Remote Similarity 0.6129 NPC315348
Remote Similarity 0.6129 NPC32002
Remote Similarity 0.6115 NPC314141
Remote Similarity 0.6061 NPC221786
Remote Similarity 0.6061 NPC477591
Remote Similarity 0.6061 NPC474880
Remote Similarity 0.6034 NPC314919
Remote Similarity 0.6031 NPC317642
Remote Similarity 0.6024 NPC229173
Remote Similarity 0.6014 NPC252794
Remote Similarity 0.5973 NPC476950
Remote Similarity 0.5926 NPC328877
Remote Similarity 0.5924 NPC88097
Remote Similarity 0.5921 NPC22079
Remote Similarity 0.5912 NPC20144
Remote Similarity 0.5906 NPC240134
Remote Similarity 0.5871 NPC198988
Remote Similarity 0.5844 NPC184437
Remote Similarity 0.5844 NPC313352
Remote Similarity 0.5839 NPC469735
Remote Similarity 0.5833 NPC325252
Remote Similarity 0.5814 NPC474897
Remote Similarity 0.5802 NPC469740
Remote Similarity 0.5793 NPC206592
Remote Similarity 0.5786 NPC115611
Remote Similarity 0.5783 NPC476219
Remote Similarity 0.5779 NPC475450
Remote Similarity 0.5771 NPC280852
Remote Similarity 0.575 NPC473868
Remote Similarity 0.575 NPC63157
Remote Similarity 0.5742 NPC473930
Remote Similarity 0.5732 NPC218268
Remote Similarity 0.5714 NPC320863
Remote Similarity 0.5697 NPC33421
Remote Similarity 0.5696 NPC125746
Remote Similarity 0.5696 NPC314102
Remote Similarity 0.5696 NPC251722
Remote Similarity 0.5689 NPC476297
Remote Similarity 0.5687 NPC2949
Remote Similarity 0.5687 NPC284635
Remote Similarity 0.5687 NPC59084
Remote Similarity 0.5685 NPC264580
Remote Similarity 0.5685 NPC320656
Remote Similarity 0.568 NPC206819
Remote Similarity 0.568 NPC318065
Remote Similarity 0.5671 NPC21605
Remote Similarity 0.5663 NPC117032
Remote Similarity 0.5658 NPC250361
Remote Similarity 0.5658 NPC145754
Remote Similarity 0.5652 NPC476454
Remote Similarity 0.5649 NPC473587
Remote Similarity 0.5646 NPC54102
Remote Similarity 0.5646 NPC162689
Remote Similarity 0.5645 NPC307456
Remote Similarity 0.5644 NPC469525
Remote Similarity 0.5644 NPC204141
Remote Similarity 0.5643 NPC164802
Remote Similarity 0.5636 NPC37548
Remote Similarity 0.5633 NPC216159
Remote Similarity 0.563 NPC213774
Remote Similarity 0.5629 NPC325903
Remote Similarity 0.5629 NPC122718
Remote Similarity 0.5621 NPC193740
Remote Similarity 0.5617 NPC136002
Remote Similarity 0.5613 NPC475428
Remote Similarity 0.5613 NPC476689
Remote Similarity 0.5613 NPC476687
Remote Similarity 0.5613 NPC476685
Remote Similarity 0.5611 NPC471609
Remote Similarity 0.56 NPC41174

Drug Structure

External Identifiers

TTD   DAP000789
DrugBank   DB00845
ChEMBL   CHEMBL1292
IUPHAR/BPS   9184
PharmaGKB   PA164748759
KEGG Drug   D00278
PubChem CID  
ChEBI   3749
CAS Number  2030-63-9

Drug Properties

Molecular Weight  472.12
ALogP  0.6389
MLogP  3.77
XLogP  8.655
HDA  4
HBD  1
Rotatable Bonds  8
TPSA  39.99
RO5 Violation  1