NPASS drugs

Drug Information

Drug ID:	NPD5037
Drug Name:	Oxytetracycline Hydrochloride
Molecular Formula:	C22H24N2O9.ClH
Canonical SMILES:	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1[C@@H](O)[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.Cl
Standard InCHI:	InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1
Standard InCHIKey:	UBDNTYUBJLXUNN-IFLJXUKPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5037

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	186
0.1-0.2	917
0.2-0.3	2206
0.3-0.4	6639
0.4-0.5	7016
0.5-0.6	8725
0.6-0.7	5098
0.7-0.8	97
0.8-0.85	1
0.85-0.9	1
0.9-0.95	1
0.95-1	3

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	NPC295531
High Similarity	0.9759	NPC469973
High Similarity	0.9699	NPC291305
High Similarity	0.9061	NPC96730
High Similarity	0.884	NPC39528
Intermediate Similarity	0.8191	NPC317727
Intermediate Similarity	0.7644	NPC68967
Intermediate Similarity	0.7526	NPC329790
Intermediate Similarity	0.75	NPC313274
Intermediate Similarity	0.7449	NPC42286
Intermediate Similarity	0.7374	NPC316164
Intermediate Similarity	0.735	NPC314941
Intermediate Similarity	0.7337	NPC314693
Intermediate Similarity	0.7333	NPC289223
Intermediate Similarity	0.733	NPC136878
Intermediate Similarity	0.733	NPC285122
Intermediate Similarity	0.7327	NPC315889
Intermediate Similarity	0.7314	NPC476444
Intermediate Similarity	0.7314	NPC29932
Intermediate Similarity	0.731	NPC305060
Intermediate Similarity	0.7303	NPC44378
Intermediate Similarity	0.7303	NPC280753
Intermediate Similarity	0.7293	NPC314257
Intermediate Similarity	0.7277	NPC314596
Intermediate Similarity	0.7273	NPC170055
Intermediate Similarity	0.7258	NPC329647
Intermediate Similarity	0.7258	NPC470735
Intermediate Similarity	0.7247	NPC94781
Intermediate Similarity	0.7241	NPC297322
Intermediate Similarity	0.7236	NPC261012
Intermediate Similarity	0.7236	NPC109403
Intermediate Similarity	0.7236	NPC314738
Intermediate Similarity	0.7233	NPC315253
Intermediate Similarity	0.7228	NPC314946
Intermediate Similarity	0.7222	NPC205918
Intermediate Similarity	0.7219	NPC242358
Intermediate Similarity	0.7219	NPC110609
Intermediate Similarity	0.7219	NPC17843
Intermediate Similarity	0.7219	NPC246693
Intermediate Similarity	0.7216	NPC84568
Intermediate Similarity	0.7216	NPC48130
Intermediate Similarity	0.7216	NPC300684
Intermediate Similarity	0.7216	NPC218866
Intermediate Similarity	0.7216	NPC209865
Intermediate Similarity	0.7189	NPC101207
Intermediate Similarity	0.7179	NPC475336
Intermediate Similarity	0.7179	NPC453583
Intermediate Similarity	0.7179	NPC473300
Intermediate Similarity	0.7177	NPC313582
Intermediate Similarity	0.7164	NPC286135
Intermediate Similarity	0.7159	NPC143898
Intermediate Similarity	0.7151	NPC315275
Intermediate Similarity	0.7151	NPC112816
Intermediate Similarity	0.7143	NPC33372
Intermediate Similarity	0.7143	NPC67246
Intermediate Similarity	0.7136	NPC315351
Intermediate Similarity	0.7136	NPC316412
Intermediate Similarity	0.7119	NPC79627
Intermediate Similarity	0.7104	NPC68727
Intermediate Similarity	0.7102	NPC469520
Intermediate Similarity	0.7102	NPC85310
Intermediate Similarity	0.7092	NPC317882
Intermediate Similarity	0.7092	NPC471754
Intermediate Similarity	0.7083	NPC767
Intermediate Similarity	0.7083	NPC247250
Intermediate Similarity	0.7069	NPC173980
Intermediate Similarity	0.7056	NPC196231
Intermediate Similarity	0.705	NPC83019
Intermediate Similarity	0.7049	NPC474824
Intermediate Similarity	0.7049	NPC218870
Intermediate Similarity	0.7049	NPC470408
Intermediate Similarity	0.7049	NPC182921
Intermediate Similarity	0.7048	NPC74507
Intermediate Similarity	0.7048	NPC234890
Intermediate Similarity	0.7047	NPC477816
Intermediate Similarity	0.7035	NPC242662
Intermediate Similarity	0.7035	NPC321072
Intermediate Similarity	0.7035	NPC215892
Intermediate Similarity	0.7035	NPC191193
Intermediate Similarity	0.703	NPC201055
Intermediate Similarity	0.703	NPC254045
Intermediate Similarity	0.703	NPC151470
Intermediate Similarity	0.703	NPC64576
Intermediate Similarity	0.7022	NPC477409
Intermediate Similarity	0.7022	NPC103910
Intermediate Similarity	0.702	NPC94499
Intermediate Similarity	0.7018	NPC58685
Intermediate Similarity	0.7017	NPC120171
Intermediate Similarity	0.7016	NPC470580
Intermediate Similarity	0.7011	NPC3449
Intermediate Similarity	0.7009	NPC252156
Intermediate Similarity	0.7005	NPC275170
Intermediate Similarity	0.7005	NPC306001
Intermediate Similarity	0.7005	NPC471629
Intermediate Similarity	0.7005	NPC324251
Intermediate Similarity	0.7005	NPC206211
Intermediate Similarity	0.7005	NPC70340
Intermediate Similarity	0.7005	NPC473400
Intermediate Similarity	0.7	NPC471606
Intermediate Similarity	0.7	NPC129578
Intermediate Similarity	0.7	NPC181964
Intermediate Similarity	0.7	NPC204580
Intermediate Similarity	0.7	NPC208553
Remote Similarity	0.6995	NPC478220
Remote Similarity	0.6995	NPC470338
Remote Similarity	0.6995	NPC470337
Remote Similarity	0.6995	NPC470340
Remote Similarity	0.6995	NPC113608
Remote Similarity	0.6995	NPC268992
Remote Similarity	0.6995	NPC97086
Remote Similarity	0.6995	NPC51824
Remote Similarity	0.6989	NPC15506
Remote Similarity	0.6984	NPC54661
Remote Similarity	0.6984	NPC163924
Remote Similarity	0.698	NPC108487
Remote Similarity	0.6976	NPC80472
Remote Similarity	0.6973	NPC474861
Remote Similarity	0.6973	NPC313299
Remote Similarity	0.6965	NPC473558
Remote Similarity	0.6964	NPC1991
Remote Similarity	0.6964	NPC231774
Remote Similarity	0.6964	NPC3224
Remote Similarity	0.6961	NPC470479
Remote Similarity	0.6957	NPC155686
Remote Similarity	0.6957	NPC205172
Remote Similarity	0.6957	NPC312482
Remote Similarity	0.6957	NPC209393
Remote Similarity	0.6957	NPC472211
Remote Similarity	0.6957	NPC474622
Remote Similarity	0.6957	NPC474621
Remote Similarity	0.6952	NPC284495
Remote Similarity	0.6949	NPC257003
Remote Similarity	0.6946	NPC476662
Remote Similarity	0.6941	NPC278928
Remote Similarity	0.6935	NPC206641
Remote Similarity	0.6935	NPC208651
Remote Similarity	0.6935	NPC29552
Remote Similarity	0.6934	NPC284236
Remote Similarity	0.6934	NPC316368
Remote Similarity	0.6932	NPC103337
Remote Similarity	0.6932	NPC114620
Remote Similarity	0.6931	NPC328494
Remote Similarity	0.6927	NPC471906
Remote Similarity	0.6927	NPC244691
Remote Similarity	0.6923	NPC478219
Remote Similarity	0.6923	NPC471530
Remote Similarity	0.6919	NPC174599
Remote Similarity	0.6919	NPC82190
Remote Similarity	0.6919	NPC192219
Remote Similarity	0.6919	NPC70622
Remote Similarity	0.6919	NPC478230
Remote Similarity	0.6919	NPC69043
Remote Similarity	0.6915	NPC66909
Remote Similarity	0.6915	NPC36607
Remote Similarity	0.6915	NPC316457
Remote Similarity	0.6914	NPC238108
Remote Similarity	0.6912	NPC67346
Remote Similarity	0.6912	NPC232533
Remote Similarity	0.6912	NPC243483
Remote Similarity	0.6911	NPC477115
Remote Similarity	0.6911	NPC473094
Remote Similarity	0.691	NPC474300
Remote Similarity	0.691	NPC248068
Remote Similarity	0.691	NPC474961
Remote Similarity	0.6907	NPC470583
Remote Similarity	0.6907	NPC19056
Remote Similarity	0.6904	NPC162694
Remote Similarity	0.6902	NPC474533
Remote Similarity	0.6902	NPC180944
Remote Similarity	0.6902	NPC474534
Remote Similarity	0.6898	NPC314795
Remote Similarity	0.6897	NPC473055
Remote Similarity	0.6897	NPC133775
Remote Similarity	0.6897	NPC473052
Remote Similarity	0.6897	NPC472392
Remote Similarity	0.6897	NPC476661
Remote Similarity	0.6895	NPC472049
Remote Similarity	0.6895	NPC12890
Remote Similarity	0.6893	NPC32749
Remote Similarity	0.6893	NPC475768
Remote Similarity	0.6893	NPC147542
Remote Similarity	0.6893	NPC220496
Remote Similarity	0.6893	NPC42262
Remote Similarity	0.6893	NPC37992
Remote Similarity	0.6893	NPC327916
Remote Similarity	0.6893	NPC241349
Remote Similarity	0.6891	NPC270027
Remote Similarity	0.6889	NPC471683
Remote Similarity	0.6887	NPC180210
Remote Similarity	0.6887	NPC314914
Remote Similarity	0.6887	NPC478046
Remote Similarity	0.6887	NPC328856
Remote Similarity	0.6887	NPC478047
Remote Similarity	0.6887	NPC321226
Remote Similarity	0.6885	NPC315520
Remote Similarity	0.6882	NPC283480
Remote Similarity	0.6882	NPC148323
Remote Similarity	0.6882	NPC478223
Remote Similarity	0.6882	NPC478027
Remote Similarity	0.6881	NPC473490

Drug Structure

NPD5037 OpenBabel08211706322D 42 44 0 0 1 0 0 0 0 0999 V2000 6.5828 -1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8146 -2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9678 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8146 -3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 -2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9678 -3.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 -3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 -3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 -2.4556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7339 -2.4556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8871 -1.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2742 -3.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 -1.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5807 -3.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -3.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -3.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 -1.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7339 -3.4333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3468 -3.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -0.9889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9678 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -1.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 -0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -5.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1776 -1.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 -4.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 -3.0468 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 -5.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -0.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 -5.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -5.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3052 -0.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -4.9000 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 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 6 0 0 0 14 16 1 0 0 0 0 14 24 1 1 0 0 0 15 26 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 1 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 19 30 2 0 0 0 0 20 23 2 0 0 0 0 20 31 1 0 0 0 0 21 1 1 1 0 0 0 21 32 1 0 0 0 0 22 33 1 1 0 0 0 23 35 1 0 0 0 0 25 36 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	460.15
ALogP	-3.3859
MLogP	2.67
XLogP	-0.195
HDA	10
HBD	8
Rotatable Bonds	12
TPSA	202.84
RO5 Violation	1