Drug Information

Drug ID:  NPD5026
Drug Name:  Doxycycline Hyclate
Molecular Formula:  C22H24N2O8.C2H6O.ClH.H2O
Canonical SMILES:  CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1[C@@H](O)[C@@H]1[C@@H](C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.CCO.O.Cl
Standard InCHI:  InChI=1S/C22H24N2O8.C2H6O.ClH.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;1H;1H2/t7-,10+,14+,15-,17-,22-;;;/m0.../s1
Standard InCHIKey:  JRNIHERUNQWMMW-WBYAVNBMSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5026

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 NPC469973
High Similarity 0.9759 NPC295531
High Similarity 0.9458 NPC291305
High Similarity 0.884 NPC96730
High Similarity 0.8619 NPC39528
Intermediate Similarity 0.837 NPC317727
Intermediate Similarity 0.7565 NPC313274
Intermediate Similarity 0.7513 NPC42286
Intermediate Similarity 0.7414 NPC68967
Intermediate Similarity 0.7411 NPC314941
Intermediate Similarity 0.7403 NPC314693
Intermediate Similarity 0.7399 NPC136878
Intermediate Similarity 0.7399 NPC285122
Intermediate Similarity 0.7396 NPC289223
Intermediate Similarity 0.7387 NPC315889
Intermediate Similarity 0.7384 NPC29932
Intermediate Similarity 0.7381 NPC305060
Intermediate Similarity 0.7371 NPC44378
Intermediate Similarity 0.7371 NPC280753
Intermediate Similarity 0.736 NPC314257
Intermediate Similarity 0.7341 NPC170055
Intermediate Similarity 0.7322 NPC329647
Intermediate Similarity 0.7322 NPC470735
Intermediate Similarity 0.7316 NPC329790
Intermediate Similarity 0.7314 NPC94781
Intermediate Similarity 0.7296 NPC261012
Intermediate Similarity 0.7296 NPC109403
Intermediate Similarity 0.7296 NPC314738
Intermediate Similarity 0.7289 NPC17843
Intermediate Similarity 0.7289 NPC246693
Intermediate Similarity 0.7289 NPC242358
Intermediate Similarity 0.7289 NPC110609
Intermediate Similarity 0.7288 NPC205918
Intermediate Similarity 0.7283 NPC48130
Intermediate Similarity 0.7283 NPC79627
Intermediate Similarity 0.7283 NPC300684
Intermediate Similarity 0.7283 NPC218866
Intermediate Similarity 0.7283 NPC84568
Intermediate Similarity 0.7277 NPC209865
Intermediate Similarity 0.7253 NPC101207
Intermediate Similarity 0.724 NPC475336
Intermediate Similarity 0.724 NPC473300
Intermediate Similarity 0.724 NPC453583
Intermediate Similarity 0.7235 NPC173980
Intermediate Similarity 0.7225 NPC143898
Intermediate Similarity 0.7222 NPC74507
Intermediate Similarity 0.7222 NPC234890
Intermediate Similarity 0.7219 NPC315275
Intermediate Similarity 0.7216 NPC112816
Intermediate Similarity 0.7202 NPC33372
Intermediate Similarity 0.7202 NPC67246
Intermediate Similarity 0.7194 NPC316412
Intermediate Similarity 0.7194 NPC315351
Intermediate Similarity 0.7184 NPC476444
Intermediate Similarity 0.7172 NPC316164
Intermediate Similarity 0.7168 NPC469520
Intermediate Similarity 0.7168 NPC85310
Intermediate Similarity 0.7167 NPC68727
Intermediate Similarity 0.7152 NPC247250
Intermediate Similarity 0.7152 NPC767
Intermediate Similarity 0.715 NPC471754
Intermediate Similarity 0.715 NPC317882
Intermediate Similarity 0.7111 NPC474824
Intermediate Similarity 0.7111 NPC470408
Intermediate Similarity 0.7111 NPC218870
Intermediate Similarity 0.7111 NPC182921
Intermediate Similarity 0.711 NPC297322
Intermediate Similarity 0.7105 NPC477816
Intermediate Similarity 0.7092 NPC215892
Intermediate Similarity 0.7092 NPC242662
Intermediate Similarity 0.7092 NPC191193
Intermediate Similarity 0.7092 NPC321072
Intermediate Similarity 0.7091 NPC471530
Intermediate Similarity 0.7086 NPC103910
Intermediate Similarity 0.7086 NPC477409
Intermediate Similarity 0.7083 NPC58685
Intermediate Similarity 0.7079 NPC314596
Intermediate Similarity 0.7079 NPC120171
Intermediate Similarity 0.7076 NPC238108
Intermediate Similarity 0.7074 NPC470580
Intermediate Similarity 0.7072 NPC3449
Intermediate Similarity 0.7067 NPC313582
Intermediate Similarity 0.7062 NPC252156
Intermediate Similarity 0.7062 NPC306001
Intermediate Similarity 0.7062 NPC324251
Intermediate Similarity 0.7062 NPC206211
Intermediate Similarity 0.7062 NPC471629
Intermediate Similarity 0.7062 NPC275170
Intermediate Similarity 0.7062 NPC473400
Intermediate Similarity 0.7062 NPC70340
Intermediate Similarity 0.7056 NPC478220
Intermediate Similarity 0.7056 NPC181964
Intermediate Similarity 0.7056 NPC51824
Intermediate Similarity 0.7056 NPC471606
Intermediate Similarity 0.7056 NPC470340
Intermediate Similarity 0.7056 NPC470337
Intermediate Similarity 0.7056 NPC113608
Intermediate Similarity 0.7056 NPC208553
Intermediate Similarity 0.7056 NPC268992
Intermediate Similarity 0.7056 NPC470338
Intermediate Similarity 0.7043 NPC12890
Intermediate Similarity 0.7043 NPC54661
Intermediate Similarity 0.7043 NPC163924
Intermediate Similarity 0.7039 NPC315253
Intermediate Similarity 0.7035 NPC108487
Intermediate Similarity 0.7033 NPC313299
Intermediate Similarity 0.7033 NPC474861
Intermediate Similarity 0.703 NPC231774
Intermediate Similarity 0.703 NPC314946
Intermediate Similarity 0.703 NPC1991
Intermediate Similarity 0.703 NPC3224
Intermediate Similarity 0.703 NPC306765
Intermediate Similarity 0.7029 NPC199936
Intermediate Similarity 0.7022 NPC470479
Intermediate Similarity 0.7021 NPC315406
Intermediate Similarity 0.702 NPC473558
Intermediate Similarity 0.7018 NPC471201
Intermediate Similarity 0.7017 NPC472211
Intermediate Similarity 0.7017 NPC209393
Intermediate Similarity 0.7017 NPC474621
Intermediate Similarity 0.7017 NPC155686
Intermediate Similarity 0.7017 NPC474622
Intermediate Similarity 0.7017 NPC205172
Intermediate Similarity 0.7017 NPC312482
Intermediate Similarity 0.7012 NPC68756
Intermediate Similarity 0.7012 NPC310540
Intermediate Similarity 0.7012 NPC152525
Intermediate Similarity 0.7011 NPC284495
Intermediate Similarity 0.7011 NPC257003
Intermediate Similarity 0.7006 NPC34414
Intermediate Similarity 0.7006 NPC278928
Intermediate Similarity 0.7006 NPC146647
Remote Similarity 0.6995 NPC208651
Remote Similarity 0.6995 NPC29552
Remote Similarity 0.6995 NPC206641
Remote Similarity 0.6994 NPC103337
Remote Similarity 0.6994 NPC114620
Remote Similarity 0.6994 NPC477408
Remote Similarity 0.6989 NPC471906
Remote Similarity 0.6989 NPC469854
Remote Similarity 0.6989 NPC469856
Remote Similarity 0.6989 NPC244691
Remote Similarity 0.6986 NPC316368
Remote Similarity 0.6986 NPC284236
Remote Similarity 0.6983 NPC478219
Remote Similarity 0.6982 NPC70622
Remote Similarity 0.6978 NPC174599
Remote Similarity 0.6978 NPC192219
Remote Similarity 0.6978 NPC69043
Remote Similarity 0.6978 NPC478230
Remote Similarity 0.6978 NPC82190
Remote Similarity 0.6973 NPC316457
Remote Similarity 0.6971 NPC474961
Remote Similarity 0.6971 NPC474300
Remote Similarity 0.6971 NPC248068
Remote Similarity 0.697 NPC36607
Remote Similarity 0.6968 NPC473094
Remote Similarity 0.6965 NPC286135
Remote Similarity 0.6964 NPC199253
Remote Similarity 0.6964 NPC136588
Remote Similarity 0.6964 NPC55949
Remote Similarity 0.6963 NPC470583
Remote Similarity 0.6963 NPC19056
Remote Similarity 0.6961 NPC474534
Remote Similarity 0.6961 NPC474533
Remote Similarity 0.6961 NPC180944
Remote Similarity 0.6959 NPC473052
Remote Similarity 0.6959 NPC473055
Remote Similarity 0.6957 NPC314795
Remote Similarity 0.6954 NPC42262
Remote Similarity 0.6954 NPC327916
Remote Similarity 0.6954 NPC147542
Remote Similarity 0.6954 NPC241349
Remote Similarity 0.6954 NPC37992
Remote Similarity 0.6954 NPC220496
Remote Similarity 0.6954 NPC32749
Remote Similarity 0.6952 NPC472049
Remote Similarity 0.695 NPC472392
Remote Similarity 0.695 NPC133775
Remote Similarity 0.6949 NPC471683
Remote Similarity 0.6947 NPC313708
Remote Similarity 0.6947 NPC270027
Remote Similarity 0.6946 NPC237225
Remote Similarity 0.6944 NPC315520
Remote Similarity 0.6941 NPC314048
Remote Similarity 0.6941 NPC171968
Remote Similarity 0.694 NPC148323
Remote Similarity 0.694 NPC283480
Remote Similarity 0.694 NPC478223
Remote Similarity 0.694 NPC478027
Remote Similarity 0.6938 NPC180210
Remote Similarity 0.6938 NPC478046
Remote Similarity 0.6938 NPC314914
Remote Similarity 0.6938 NPC478047
Remote Similarity 0.6938 NPC321226
Remote Similarity 0.6938 NPC328856
Remote Similarity 0.6936 NPC206207
Remote Similarity 0.6936 NPC251439
Remote Similarity 0.6935 NPC473490
Remote Similarity 0.6935 NPC83019

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  444.15
ALogP  -2.9468
MLogP  2.78
XLogP  1.137
HDA  9
HBD  7
Rotatable Bonds  11
TPSA  182.61
RO5 Violation  1