NPASS drugs

Drug Information

Drug ID:	NPD5030
Drug Name:	Doxycycline Fosfatex
Molecular Formula:	C22H24N2O8.Na.4HO3P
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.OP(=O)=O.OP(=O)=O.OP(=O)=O.OP(=O)=O.[Na+]
Standard InCHI:	InChI=1S/C22H24N2O8.Na.4HO3P/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;;41-4(2)3/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);;4(H,1,2,3)/q;+1;;;;/p-1/t7-,10+,14+,15-,17-,22-;;;;;/m0...../s1
Standard InCHIKey:	CJYQQUPRURWLOW-YDLUHMIOSA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5030

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.

Range	Similarity Score Range
0-0.1	174
0.1-0.2	846
0.2-0.3	2122
0.3-0.4	6302
0.4-0.5	7365
0.5-0.6	8977
0.6-0.7	4999
0.7-0.8	99
0.8-0.85	1
0.85-0.9	2
0.9-0.95	1
0.95-1	2

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	0.9938	NPC469973
High Similarity	0.9699	NPC295531
High Similarity	0.9398	NPC291305
High Similarity	0.8785	NPC96730
High Similarity	0.8564	NPC39528
Intermediate Similarity	0.8315	NPC317727
Intermediate Similarity	0.7513	NPC313274
Intermediate Similarity	0.7461	NPC42286
Intermediate Similarity	0.736	NPC314941
Intermediate Similarity	0.7356	NPC68967
Intermediate Similarity	0.7348	NPC314693
Intermediate Similarity	0.7344	NPC289223
Intermediate Similarity	0.7341	NPC285122
Intermediate Similarity	0.7341	NPC136878
Intermediate Similarity	0.7337	NPC315889
Intermediate Similarity	0.7326	NPC29932
Intermediate Similarity	0.7321	NPC305060
Intermediate Similarity	0.7314	NPC44378
Intermediate Similarity	0.7314	NPC280753
Intermediate Similarity	0.7303	NPC314257
Intermediate Similarity	0.7283	NPC170055
Intermediate Similarity	0.7277	NPC453583
Intermediate Similarity	0.7277	NPC475336
Intermediate Similarity	0.7277	NPC473300
Intermediate Similarity	0.7268	NPC470735
Intermediate Similarity	0.7268	NPC329647
Intermediate Similarity	0.7263	NPC329790
Intermediate Similarity	0.7257	NPC94781
Intermediate Similarity	0.7245	NPC261012
Intermediate Similarity	0.7245	NPC314738
Intermediate Similarity	0.7245	NPC109403
Intermediate Similarity	0.724	NPC33372
Intermediate Similarity	0.724	NPC67246
Intermediate Similarity	0.7232	NPC205918
Intermediate Similarity	0.7229	NPC17843
Intermediate Similarity	0.7229	NPC246693
Intermediate Similarity	0.7229	NPC242358
Intermediate Similarity	0.7229	NPC110609
Intermediate Similarity	0.7225	NPC218866
Intermediate Similarity	0.7225	NPC48130
Intermediate Similarity	0.7225	NPC84568
Intermediate Similarity	0.7225	NPC209865
Intermediate Similarity	0.7225	NPC79627
Intermediate Similarity	0.7225	NPC300684
Intermediate Similarity	0.7198	NPC101207
Intermediate Similarity	0.7188	NPC471754
Intermediate Similarity	0.7188	NPC317882
Intermediate Similarity	0.7176	NPC173980
Intermediate Similarity	0.7168	NPC143898
Intermediate Similarity	0.716	NPC315275
Intermediate Similarity	0.716	NPC74507
Intermediate Similarity	0.716	NPC234890
Intermediate Similarity	0.7159	NPC112816
Intermediate Similarity	0.7143	NPC316412
Intermediate Similarity	0.7143	NPC315351
Intermediate Similarity	0.7128	NPC191193
Intermediate Similarity	0.7128	NPC321072
Intermediate Similarity	0.7128	NPC215892
Intermediate Similarity	0.7128	NPC242662
Intermediate Similarity	0.7126	NPC476444
Intermediate Similarity	0.7121	NPC316164
Intermediate Similarity	0.7111	NPC68727
Intermediate Similarity	0.711	NPC469520
Intermediate Similarity	0.711	NPC85310
Intermediate Similarity	0.7098	NPC471629
Intermediate Similarity	0.7098	NPC324251
Intermediate Similarity	0.7098	NPC275170
Intermediate Similarity	0.7098	NPC473400
Intermediate Similarity	0.7098	NPC306001
Intermediate Similarity	0.7098	NPC206211
Intermediate Similarity	0.7092	NPC181964
Intermediate Similarity	0.7092	NPC471606
Intermediate Similarity	0.7092	NPC208553
Intermediate Similarity	0.7091	NPC247250
Intermediate Similarity	0.7091	NPC767
Intermediate Similarity	0.7056	NPC474824
Intermediate Similarity	0.7056	NPC218870
Intermediate Similarity	0.7056	NPC470408
Intermediate Similarity	0.7056	NPC473558
Intermediate Similarity	0.7056	NPC182921
Intermediate Similarity	0.7053	NPC477816
Intermediate Similarity	0.7052	NPC297322
Intermediate Similarity	0.7035	NPC477408
Intermediate Similarity	0.703	NPC314596
Intermediate Similarity	0.703	NPC471530
Intermediate Similarity	0.7029	NPC477409
Intermediate Similarity	0.7029	NPC103910
Intermediate Similarity	0.7024	NPC58685
Intermediate Similarity	0.7022	NPC120171
Intermediate Similarity	0.7021	NPC470580
Intermediate Similarity	0.7019	NPC313582
Intermediate Similarity	0.7018	NPC238108
Intermediate Similarity	0.7017	NPC3449
Intermediate Similarity	0.7014	NPC252156
Intermediate Similarity	0.7011	NPC316457
Intermediate Similarity	0.701	NPC70340
Intermediate Similarity	0.7005	NPC36607
Intermediate Similarity	0.7	NPC51824
Intermediate Similarity	0.7	NPC470338
Intermediate Similarity	0.7	NPC470337
Intermediate Similarity	0.7	NPC470340
Intermediate Similarity	0.7	NPC478220
Intermediate Similarity	0.7	NPC286135
Intermediate Similarity	0.7	NPC113608
Intermediate Similarity	0.7	NPC268992
Remote Similarity	0.699	NPC315253
Remote Similarity	0.6989	NPC54661
Remote Similarity	0.6989	NPC12890
Remote Similarity	0.6989	NPC163924
Remote Similarity	0.6985	NPC472392
Remote Similarity	0.6985	NPC108487
Remote Similarity	0.698	NPC314946
Remote Similarity	0.6978	NPC474861
Remote Similarity	0.6978	NPC313299
Remote Similarity	0.6971	NPC199936
Remote Similarity	0.697	NPC3224
Remote Similarity	0.697	NPC231774
Remote Similarity	0.697	NPC1991
Remote Similarity	0.697	NPC473490
Remote Similarity	0.697	NPC306765
Remote Similarity	0.6968	NPC315406
Remote Similarity	0.6966	NPC470479
Remote Similarity	0.6961	NPC209393
Remote Similarity	0.6961	NPC472211
Remote Similarity	0.6961	NPC474622
Remote Similarity	0.6961	NPC155686
Remote Similarity	0.6961	NPC474621
Remote Similarity	0.6961	NPC205172
Remote Similarity	0.6961	NPC312482
Remote Similarity	0.6959	NPC471623
Remote Similarity	0.6959	NPC471201
Remote Similarity	0.6957	NPC284495
Remote Similarity	0.6954	NPC257003
Remote Similarity	0.6951	NPC68756
Remote Similarity	0.6951	NPC310540
Remote Similarity	0.6951	NPC152525
Remote Similarity	0.695	NPC472391
Remote Similarity	0.6946	NPC146647
Remote Similarity	0.6946	NPC34414
Remote Similarity	0.6946	NPC278928
Remote Similarity	0.694	NPC208651
Remote Similarity	0.694	NPC29552
Remote Similarity	0.694	NPC206641
Remote Similarity	0.6938	NPC284236
Remote Similarity	0.6938	NPC316368
Remote Similarity	0.6936	NPC103337
Remote Similarity	0.6936	NPC114620
Remote Similarity	0.6932	NPC469854
Remote Similarity	0.6932	NPC244691
Remote Similarity	0.6932	NPC469856
Remote Similarity	0.6932	NPC471906
Remote Similarity	0.6927	NPC478219
Remote Similarity	0.6923	NPC70622
Remote Similarity	0.6923	NPC478230
Remote Similarity	0.6923	NPC69043
Remote Similarity	0.6923	NPC174599
Remote Similarity	0.6923	NPC82190
Remote Similarity	0.6923	NPC192219
Remote Similarity	0.6915	NPC473094
Remote Similarity	0.6914	NPC474961
Remote Similarity	0.6914	NPC248068
Remote Similarity	0.6914	NPC474300
Remote Similarity	0.6911	NPC19056
Remote Similarity	0.6911	NPC470583
Remote Similarity	0.6907	NPC327699
Remote Similarity	0.6906	NPC474533
Remote Similarity	0.6906	NPC180944
Remote Similarity	0.6906	NPC474534
Remote Similarity	0.6905	NPC199253
Remote Similarity	0.6905	NPC136588
Remote Similarity	0.6905	NPC55949
Remote Similarity	0.6902	NPC314795
Remote Similarity	0.6901	NPC473052
Remote Similarity	0.6901	NPC473055
Remote Similarity	0.69	NPC133775
Remote Similarity	0.69	NPC472375
Remote Similarity	0.6898	NPC472049
Remote Similarity	0.6897	NPC32749
Remote Similarity	0.6897	NPC147542
Remote Similarity	0.6897	NPC220496
Remote Similarity	0.6897	NPC42262
Remote Similarity	0.6897	NPC37992
Remote Similarity	0.6897	NPC327916
Remote Similarity	0.6897	NPC241349
Remote Similarity	0.6895	NPC270027
Remote Similarity	0.6895	NPC313708
Remote Similarity	0.6893	NPC471683
Remote Similarity	0.689	NPC321226
Remote Similarity	0.689	NPC328856
Remote Similarity	0.689	NPC478046
Remote Similarity	0.689	NPC180210
Remote Similarity	0.689	NPC478047
Remote Similarity	0.689	NPC314914
Remote Similarity	0.6889	NPC315520
Remote Similarity	0.6886	NPC237225
Remote Similarity	0.6885	NPC283480
Remote Similarity	0.6885	NPC148323
Remote Similarity	0.6885	NPC478223
Remote Similarity	0.6885	NPC478027
Remote Similarity	0.6884	NPC83019

Drug Structure

NPD5030 OpenBabel08211706322D 59 57 0 0 1 0 0 0 0 0999 V2000 7.8114 -1.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 -0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 -3.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8114 -2.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7206 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 -4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -2.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7206 -3.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -3.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 -3.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -2.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1746 -2.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8114 -4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -2.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2654 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -3.6873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4469 -3.6873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -1.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 -5.2621 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8114 -5.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -1.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -5.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -6.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -5.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -4.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 -1.7248 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.4279 -10.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4279 -10.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4279 -10.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4279 -10.0761 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.5459 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4087 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4773 -0.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4773 -1.6132 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 -11.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -11.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -10.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -11.1516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 -9.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -9.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -7.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -8.4629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -4.2123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -0.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -2.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -5.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -5.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -5.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4279 -10.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6145 -1.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -11.1516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -8.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 1 1 1 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 6 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 6 0 0 0 15 18 1 0 0 0 0 15 24 1 1 0 0 0 16 26 2 0 0 0 0 17 27 1 1 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 1 0 0 0 23 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 34 37 1 0 0 0 0 34 56 1 0 0 0 0 35 37 2 0 0 0 0 36 37 2 0 0 0 0 38 41 1 0 0 0 0 38 57 1 0 0 0 0 39 41 2 0 0 0 0 40 41 2 0 0 0 0 42 45 1 0 0 0 0 42 58 1 0 0 0 0 43 45 2 0 0 0 0 44 45 2 0 0 0 0 46 49 1 0 0 0 0 46 59 1 0 0 0 0 47 49 2 0 0 0 0 48 49 2 0 0 0 0 M CHG 2 25 -1 33 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	443.15
ALogP	-3.2806
MLogP	2.78
XLogP	1.137
HDA	9
HBD	6
Rotatable Bonds	11
TPSA	185.44
RO5 Violation	1