NPASS drugs

Drug Information

Drug ID:	NPD5036
Drug Name:	Oxytetracycline Calcium
Molecular Formula:	C22H24N2O9.Ca
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)cccc2[O-])O)[O-])C.[Ca+2]
Standard InCHI:	InChI=1S/C22H24N2O9.Ca/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);/q;+2/p-2/t12-,13-,14+,17+,21-,22+;/m1./s1
Standard InCHIKey:	QJHKFWPAQRFQBG-IFLJXUKPSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5036

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	179
0.1-0.2	904
0.2-0.3	2150
0.3-0.4	6547
0.4-0.5	7160
0.5-0.6	9115
0.6-0.7	4751
0.7-0.8	78
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	0.994	NPC295531
High Similarity	0.9699	NPC469973
High Similarity	0.9639	NPC291305
High Similarity	0.9006	NPC96730
High Similarity	0.8785	NPC39528
Intermediate Similarity	0.8138	NPC317727
Intermediate Similarity	0.7586	NPC68967
Intermediate Similarity	0.7474	NPC329790
Intermediate Similarity	0.7449	NPC313274
Intermediate Similarity	0.7398	NPC42286
Intermediate Similarity	0.7323	NPC316164
Intermediate Similarity	0.73	NPC314941
Intermediate Similarity	0.7283	NPC314693
Intermediate Similarity	0.7282	NPC289223
Intermediate Similarity	0.7277	NPC315889
Intermediate Similarity	0.7273	NPC136878
Intermediate Similarity	0.7273	NPC285122
Intermediate Similarity	0.7257	NPC476444
Intermediate Similarity	0.7257	NPC29932
Intermediate Similarity	0.7251	NPC305060
Intermediate Similarity	0.7247	NPC280753
Intermediate Similarity	0.7247	NPC44378
Intermediate Similarity	0.7238	NPC314257
Intermediate Similarity	0.7228	NPC314596
Intermediate Similarity	0.7216	NPC453583
Intermediate Similarity	0.7216	NPC475336
Intermediate Similarity	0.7216	NPC473300
Intermediate Similarity	0.7216	NPC170055
Intermediate Similarity	0.7204	NPC470735
Intermediate Similarity	0.7204	NPC329647
Intermediate Similarity	0.72	NPC286135
Intermediate Similarity	0.7191	NPC94781
Intermediate Similarity	0.7186	NPC261012
Intermediate Similarity	0.7186	NPC109403
Intermediate Similarity	0.7186	NPC314738
Intermediate Similarity	0.7184	NPC297322
Intermediate Similarity	0.7184	NPC315253
Intermediate Similarity	0.7179	NPC33372
Intermediate Similarity	0.7179	NPC67246
Intermediate Similarity	0.7178	NPC314946
Intermediate Similarity	0.7167	NPC205918
Intermediate Similarity	0.7165	NPC209865
Intermediate Similarity	0.716	NPC17843
Intermediate Similarity	0.716	NPC110609
Intermediate Similarity	0.716	NPC246693
Intermediate Similarity	0.716	NPC242358
Intermediate Similarity	0.7159	NPC48130
Intermediate Similarity	0.7159	NPC300684
Intermediate Similarity	0.7159	NPC84568
Intermediate Similarity	0.7159	NPC218866
Intermediate Similarity	0.7135	NPC101207
Intermediate Similarity	0.7129	NPC313582
Intermediate Similarity	0.7128	NPC471754
Intermediate Similarity	0.7128	NPC317882
Intermediate Similarity	0.7102	NPC143898
Intermediate Similarity	0.7095	NPC112816
Intermediate Similarity	0.7093	NPC315275
Intermediate Similarity	0.7085	NPC316412
Intermediate Similarity	0.7085	NPC315351
Intermediate Similarity	0.7071	NPC242662
Intermediate Similarity	0.7071	NPC321072
Intermediate Similarity	0.7071	NPC215892
Intermediate Similarity	0.7071	NPC191193
Intermediate Similarity	0.7062	NPC79627
Intermediate Similarity	0.7056	NPC94499
Intermediate Similarity	0.7049	NPC68727
Intermediate Similarity	0.7045	NPC85310
Intermediate Similarity	0.7045	NPC469520
Intermediate Similarity	0.7041	NPC473400
Intermediate Similarity	0.7041	NPC306001
Intermediate Similarity	0.7041	NPC275170
Intermediate Similarity	0.7041	NPC206211
Intermediate Similarity	0.7041	NPC471629
Intermediate Similarity	0.7041	NPC324251
Intermediate Similarity	0.7035	NPC181964
Intermediate Similarity	0.7035	NPC471606
Intermediate Similarity	0.7035	NPC208553
Intermediate Similarity	0.7024	NPC247250
Intermediate Similarity	0.7024	NPC767
Intermediate Similarity	0.7011	NPC173980
Intermediate Similarity	0.701	NPC80472
Intermediate Similarity	0.7005	NPC196231
Intermediate Similarity	0.7	NPC473558
Intermediate Similarity	0.7	NPC83019
Remote Similarity	0.6995	NPC218870
Remote Similarity	0.6995	NPC477816
Remote Similarity	0.6995	NPC474824
Remote Similarity	0.6995	NPC182921
Remote Similarity	0.6995	NPC470408
Remote Similarity	0.6988	NPC234890
Remote Similarity	0.6988	NPC74507
Remote Similarity	0.698	NPC254045
Remote Similarity	0.698	NPC151470
Remote Similarity	0.698	NPC64576
Remote Similarity	0.698	NPC201055
Remote Similarity	0.6966	NPC477409
Remote Similarity	0.6966	NPC103910
Remote Similarity	0.6963	NPC252156
Remote Similarity	0.6963	NPC470580
Remote Similarity	0.6961	NPC120171
Remote Similarity	0.6959	NPC58685
Remote Similarity	0.6957	NPC3449
Remote Similarity	0.6954	NPC70340
Remote Similarity	0.6952	NPC316457
Remote Similarity	0.695	NPC204580
Remote Similarity	0.695	NPC66909
Remote Similarity	0.695	NPC36607
Remote Similarity	0.6947	NPC477115
Remote Similarity	0.6947	NPC129578
Remote Similarity	0.6946	NPC97086
Remote Similarity	0.6946	NPC67346
Remote Similarity	0.694	NPC470338
Remote Similarity	0.694	NPC470337
Remote Similarity	0.694	NPC470340
Remote Similarity	0.694	NPC268992
Remote Similarity	0.694	NPC478220
Remote Similarity	0.694	NPC113608
Remote Similarity	0.694	NPC51824
Remote Similarity	0.6935	NPC15506
Remote Similarity	0.6931	NPC476661
Remote Similarity	0.6931	NPC163924
Remote Similarity	0.6931	NPC54661
Remote Similarity	0.6931	NPC472392
Remote Similarity	0.6931	NPC108487
Remote Similarity	0.6919	NPC474861
Remote Similarity	0.6919	NPC313299
Remote Similarity	0.6915	NPC473490
Remote Similarity	0.6906	NPC470479
Remote Similarity	0.6905	NPC1991
Remote Similarity	0.6905	NPC3224
Remote Similarity	0.6905	NPC231774
Remote Similarity	0.6904	NPC471623
Remote Similarity	0.6902	NPC209393
Remote Similarity	0.6902	NPC472211
Remote Similarity	0.6902	NPC474621
Remote Similarity	0.6902	NPC474622
Remote Similarity	0.6902	NPC155686
Remote Similarity	0.6902	NPC205172
Remote Similarity	0.6902	NPC312482
Remote Similarity	0.6898	NPC284495
Remote Similarity	0.6897	NPC472391
Remote Similarity	0.6897	NPC476662
Remote Similarity	0.6893	NPC257003
Remote Similarity	0.6887	NPC316368
Remote Similarity	0.6887	NPC284236
Remote Similarity	0.6882	NPC208651
Remote Similarity	0.6882	NPC206641
Remote Similarity	0.6882	NPC278928
Remote Similarity	0.6882	NPC29552
Remote Similarity	0.6878	NPC328494
Remote Similarity	0.6875	NPC477408
Remote Similarity	0.6875	NPC103337
Remote Similarity	0.6875	NPC114620
Remote Similarity	0.6872	NPC244691
Remote Similarity	0.6872	NPC471906
Remote Similarity	0.6868	NPC478219
Remote Similarity	0.6865	NPC192219
Remote Similarity	0.6865	NPC174599
Remote Similarity	0.6865	NPC478230
Remote Similarity	0.6865	NPC69043
Remote Similarity	0.6865	NPC82190
Remote Similarity	0.6864	NPC471530
Remote Similarity	0.6863	NPC232533
Remote Similarity	0.6863	NPC243483
Remote Similarity	0.6863	NPC140577
Remote Similarity	0.6863	NPC43069
Remote Similarity	0.686	NPC70622
Remote Similarity	0.6859	NPC473094
Remote Similarity	0.6857	NPC238108
Remote Similarity	0.6856	NPC470583
Remote Similarity	0.6856	NPC19056
Remote Similarity	0.6854	NPC474961
Remote Similarity	0.6854	NPC474300
Remote Similarity	0.6854	NPC248068
Remote Similarity	0.6853	NPC162694
Remote Similarity	0.6853	NPC327699
Remote Similarity	0.6848	NPC474534
Remote Similarity	0.6848	NPC474533
Remote Similarity	0.6848	NPC180944
Remote Similarity	0.6847	NPC472375
Remote Similarity	0.6847	NPC133775
Remote Similarity	0.6845	NPC314795
Remote Similarity	0.6845	NPC475768
Remote Similarity	0.6842	NPC472049
Remote Similarity	0.6842	NPC12890
Remote Similarity	0.684	NPC478046
Remote Similarity	0.684	NPC321226
Remote Similarity	0.684	NPC328856
Remote Similarity	0.684	NPC180210
Remote Similarity	0.684	NPC314914
Remote Similarity	0.684	NPC478047
Remote Similarity	0.6839	NPC473055
Remote Similarity	0.6839	NPC473052
Remote Similarity	0.6839	NPC270027
Remote Similarity	0.6836	NPC32749
Remote Similarity	0.6836	NPC147542
Remote Similarity	0.6836	NPC42262
Remote Similarity	0.6836	NPC327916
Remote Similarity	0.6836	NPC220496
Remote Similarity	0.6836	NPC37992

Drug Structure

NPD5036 OpenBabel08211706322D 40 42 0 0 1 0 0 0 0 0999 V2000 3.7283 -5.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -5.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2671 -5.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 -4.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 -3.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 -2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 -2.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 -2.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2671 -2.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 -3.9186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5753 -3.9186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4212 -4.4070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0377 -2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2671 -3.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 -4.4070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7294 -2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 -2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1130 -2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 -4.4070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5753 -2.9419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9589 -2.9419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 -5.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 -1.4767 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0377 -1.4767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1130 -4.4070 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7294 -5.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 -1.4767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1130 -1.4767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -4.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -1.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -2.9224 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 9.8047 -2.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 -5.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -0.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9589 -0.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -5.7491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 -1.4767 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 28 36 1 0 0 0 0 29 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 M CHG 3 25 -1 27 -1 34 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	458.13
ALogP	-4.3975
MLogP	2.67
XLogP	-0.195
HDA	10
HBD	6
Rotatable Bonds	12
TPSA	208.5
RO5 Violation	1