Drug Information

Drug ID:  NPD8469
Drug Name:  Rifabutin
Molecular Formula:  C46H62N4O11
Canonical SMILES:  CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(NC4=C(C(=O)c2c(c3C)O)N=C(/C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)O)CCN(CC5)CC(C)C
Standard InCHI:  InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
Standard InCHIKey:  ATEBXHFBFRCZMA-VXTBVIBXSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8469

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 NPC314987
Intermediate Similarity 0.8213 NPC313453
Intermediate Similarity 0.7573 NPC317567
Intermediate Similarity 0.7434 NPC313582
Intermediate Similarity 0.7403 NPC5674
Intermediate Similarity 0.7371 NPC470847
Intermediate Similarity 0.7366 NPC54661
Intermediate Similarity 0.7366 NPC163924
Intermediate Similarity 0.7348 NPC252156
Intermediate Similarity 0.733 NPC80472
Intermediate Similarity 0.7321 NPC309692
Intermediate Similarity 0.7308 NPC221792
Intermediate Similarity 0.7308 NPC227033
Intermediate Similarity 0.7306 NPC476662
Intermediate Similarity 0.7295 NPC129578
Intermediate Similarity 0.726 NPC117713
Intermediate Similarity 0.726 NPC292213
Intermediate Similarity 0.726 NPC476661
Intermediate Similarity 0.7205 NPC284236
Intermediate Similarity 0.7205 NPC316368
Intermediate Similarity 0.7204 NPC162248
Intermediate Similarity 0.7193 NPC478048
Intermediate Similarity 0.7184 NPC314693
Intermediate Similarity 0.7183 NPC473607
Intermediate Similarity 0.7175 NPC314946
Intermediate Similarity 0.7169 NPC83019
Intermediate Similarity 0.7163 NPC469437
Intermediate Similarity 0.7162 NPC180210
Intermediate Similarity 0.7162 NPC328856
Intermediate Similarity 0.7162 NPC314914
Intermediate Similarity 0.7162 NPC478047
Intermediate Similarity 0.7162 NPC321226
Intermediate Similarity 0.7162 NPC478046
Intermediate Similarity 0.7156 NPC476311
Intermediate Similarity 0.7143 NPC170101
Intermediate Similarity 0.7136 NPC476199
Intermediate Similarity 0.7136 NPC233978
Intermediate Similarity 0.7136 NPC476210
Intermediate Similarity 0.7123 NPC204580
Intermediate Similarity 0.7103 NPC473729
Intermediate Similarity 0.7089 NPC227275
Intermediate Similarity 0.708 NPC46990
Intermediate Similarity 0.7075 NPC476152
Intermediate Similarity 0.7075 NPC476229
Intermediate Similarity 0.7072 NPC316164
Intermediate Similarity 0.7062 NPC477571
Intermediate Similarity 0.7062 NPC477573
Intermediate Similarity 0.7062 NPC477572
Intermediate Similarity 0.7053 NPC101207
Intermediate Similarity 0.7042 NPC474345
Intermediate Similarity 0.7033 NPC189689
Intermediate Similarity 0.7031 NPC315253
Intermediate Similarity 0.7028 NPC476159
Intermediate Similarity 0.7014 NPC40089
Intermediate Similarity 0.7014 NPC315406
Intermediate Similarity 0.7014 NPC47634
Intermediate Similarity 0.7014 NPC158329
Intermediate Similarity 0.7014 NPC55422
Intermediate Similarity 0.7014 NPC476146
Intermediate Similarity 0.7014 NPC75141
Intermediate Similarity 0.7009 NPC477816
Intermediate Similarity 0.7009 NPC98943
Intermediate Similarity 0.7005 NPC470358
Remote Similarity 0.6995 NPC476139
Remote Similarity 0.6991 NPC18306
Remote Similarity 0.6982 NPC470197
Remote Similarity 0.6982 NPC470200
Remote Similarity 0.6982 NPC470194
Remote Similarity 0.6982 NPC470193
Remote Similarity 0.6982 NPC316274
Remote Similarity 0.6982 NPC282474
Remote Similarity 0.6982 NPC470196
Remote Similarity 0.6982 NPC470198
Remote Similarity 0.6982 NPC470195
Remote Similarity 0.6981 NPC476196
Remote Similarity 0.6977 NPC5671
Remote Similarity 0.6967 NPC223413
Remote Similarity 0.6964 NPC286135
Remote Similarity 0.696 NPC257728
Remote Similarity 0.6959 NPC475148
Remote Similarity 0.6959 NPC475656
Remote Similarity 0.6958 NPC185031
Remote Similarity 0.6952 NPC473908
Remote Similarity 0.6952 NPC314653
Remote Similarity 0.6952 NPC316262
Remote Similarity 0.6948 NPC169018
Remote Similarity 0.6946 NPC211215
Remote Similarity 0.6942 NPC164244
Remote Similarity 0.6942 NPC477674
Remote Similarity 0.6934 NPC476216
Remote Similarity 0.6934 NPC41598
Remote Similarity 0.6934 NPC191653
Remote Similarity 0.693 NPC312630
Remote Similarity 0.693 NPC324220
Remote Similarity 0.6927 NPC472799
Remote Similarity 0.6916 NPC314596
Remote Similarity 0.6916 NPC257266
Remote Similarity 0.6903 NPC314941
Remote Similarity 0.6901 NPC298778
Remote Similarity 0.6901 NPC313717
Remote Similarity 0.6901 NPC315306
Remote Similarity 0.6893 NPC477671
Remote Similarity 0.6893 NPC477687
Remote Similarity 0.6892 NPC314459
Remote Similarity 0.6892 NPC470199
Remote Similarity 0.6884 NPC475398
Remote Similarity 0.6881 NPC8817
Remote Similarity 0.6881 NPC470332
Remote Similarity 0.6881 NPC293227
Remote Similarity 0.6881 NPC473717
Remote Similarity 0.6881 NPC473631
Remote Similarity 0.6881 NPC475662
Remote Similarity 0.6878 NPC264938
Remote Similarity 0.6866 NPC244903
Remote Similarity 0.6864 NPC470846
Remote Similarity 0.6861 NPC314020
Remote Similarity 0.6856 NPC293347
Remote Similarity 0.6856 NPC153365
Remote Similarity 0.6854 NPC102810
Remote Similarity 0.6854 NPC473202
Remote Similarity 0.6849 NPC106700
Remote Similarity 0.6849 NPC166979
Remote Similarity 0.6847 NPC48474
Remote Similarity 0.6847 NPC33256
Remote Similarity 0.6845 NPC471695
Remote Similarity 0.6845 NPC477669
Remote Similarity 0.6842 NPC286422
Remote Similarity 0.6842 NPC79130
Remote Similarity 0.6842 NPC243701
Remote Similarity 0.6842 NPC313368
Remote Similarity 0.684 NPC178851
Remote Similarity 0.684 NPC476255
Remote Similarity 0.6837 NPC131862
Remote Similarity 0.6837 NPC475080
Remote Similarity 0.6837 NPC229051
Remote Similarity 0.6835 NPC477860
Remote Similarity 0.6835 NPC475161
Remote Similarity 0.6832 NPC470357
Remote Similarity 0.6825 NPC131578
Remote Similarity 0.6822 NPC477670
Remote Similarity 0.6818 NPC475352
Remote Similarity 0.6818 NPC221140
Remote Similarity 0.6818 NPC475220
Remote Similarity 0.6818 NPC473686
Remote Similarity 0.6818 NPC229817
Remote Similarity 0.6814 NPC2173
Remote Similarity 0.6814 NPC119818
Remote Similarity 0.6814 NPC202771
Remote Similarity 0.6814 NPC328700
Remote Similarity 0.6812 NPC315889
Remote Similarity 0.681 NPC117985
Remote Similarity 0.6808 NPC198075
Remote Similarity 0.6808 NPC472894
Remote Similarity 0.6807 NPC475624
Remote Similarity 0.6806 NPC68381
Remote Similarity 0.6806 NPC63105
Remote Similarity 0.6804 NPC329790
Remote Similarity 0.6802 NPC314672
Remote Similarity 0.6802 NPC469815
Remote Similarity 0.6802 NPC469816
Remote Similarity 0.68 NPC261012
Remote Similarity 0.68 NPC314738
Remote Similarity 0.68 NPC109403
Remote Similarity 0.68 NPC108487
Remote Similarity 0.6798 NPC246303
Remote Similarity 0.6798 NPC137296
Remote Similarity 0.6796 NPC471349
Remote Similarity 0.6796 NPC471347
Remote Similarity 0.6794 NPC474373
Remote Similarity 0.6792 NPC7752
Remote Similarity 0.6792 NPC12890
Remote Similarity 0.6791 NPC313708
Remote Similarity 0.6791 NPC118128
Remote Similarity 0.6787 NPC174486
Remote Similarity 0.6787 NPC282636
Remote Similarity 0.6787 NPC294863
Remote Similarity 0.6782 NPC75694
Remote Similarity 0.678 NPC150928
Remote Similarity 0.6779 NPC477675
Remote Similarity 0.6779 NPC211482
Remote Similarity 0.6779 NPC476652
Remote Similarity 0.6777 NPC475106
Remote Similarity 0.6776 NPC473095
Remote Similarity 0.6776 NPC259905
Remote Similarity 0.6776 NPC63514
Remote Similarity 0.6776 NPC473096
Remote Similarity 0.6774 NPC475233
Remote Similarity 0.6773 NPC283207
Remote Similarity 0.6771 NPC470646
Remote Similarity 0.6771 NPC478034
Remote Similarity 0.6771 NPC125924
Remote Similarity 0.6769 NPC157958
Remote Similarity 0.6765 NPC475442
Remote Similarity 0.6765 NPC475349
Remote Similarity 0.6765 NPC475565
Remote Similarity 0.6765 NPC475292
Remote Similarity 0.6763 NPC193200
Remote Similarity 0.6762 NPC306978
Remote Similarity 0.6761 NPC62444
Remote Similarity 0.6759 NPC327005

Drug Structure

External Identifiers

TTD   DAP000656
DrugBank   DB00615
ChEMBL   CHEMBL444633
IUPHAR/BPS  
PharmaGKB   PA451249
KEGG Drug   D00424
PubChem CID   6323490
ChEBI   45367
CAS Number  72559-06-9

Drug Properties

Molecular Weight  846.44
ALogP  -0.9441
MLogP  4.87
XLogP  3.154
HDA  13
HBD  5
Rotatable Bonds  20
TPSA  209.04
RO5 Violation  1