NPASS drugs

Drug Information

Drug ID:	NPD2973
Drug Name:	Oxycodone Terephthalate
Molecular Formula:	C18H21NO4.C8H6O4
Canonical SMILES:	OC(=O)c1ccc(cc1)C(=O)O.COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1=O)C
Standard InCHI:	InChI=1S/C18H21NO4.C8H6O4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;9-7(10)5-1-2-6(4-3-5)8(11)12/h3-4,13,16,21H,5-9H2,1-2H3;1-4H,(H,9,10)(H,11,12)/t13-,16+,17+,18-;/m1./s1
Standard InCHIKey:	NRJLPDFIXKADPQ-RKXJKUSZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2973

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	219
0.1-0.2	1046
0.2-0.3	2372
0.3-0.4	6525
0.4-0.5	6856
0.5-0.6	5206
0.6-0.7	8062
0.7-0.8	575
0.8-0.85	22
0.85-0.9	1
0.9-0.95	1
0.95-1	5

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	NPC66909
High Similarity	0.9665	NPC64576
High Similarity	0.9665	NPC254045
High Similarity	0.9665	NPC151470
High Similarity	0.9665	NPC201055
High Similarity	0.9257	NPC115906
High Similarity	0.8994	NPC214629
Intermediate Similarity	0.8495	NPC196231
Intermediate Similarity	0.8482	NPC67346
Intermediate Similarity	0.8415	NPC298339
Intermediate Similarity	0.8385	NPC140577
Intermediate Similarity	0.8385	NPC43069
Intermediate Similarity	0.836	NPC174783
Intermediate Similarity	0.8352	NPC475780
Intermediate Similarity	0.829	NPC97086
Intermediate Similarity	0.8281	NPC474427
Intermediate Similarity	0.8238	NPC311781
Intermediate Similarity	0.822	NPC475713
Intermediate Similarity	0.822	NPC474432
Intermediate Similarity	0.8216	NPC305847
Intermediate Similarity	0.8196	NPC232533
Intermediate Similarity	0.8182	NPC180756
Intermediate Similarity	0.8182	NPC323443
Intermediate Similarity	0.8177	NPC293624
Intermediate Similarity	0.8172	NPC302449
Intermediate Similarity	0.8167	NPC124657
Intermediate Similarity	0.8122	NPC157958
Intermediate Similarity	0.8103	NPC243483
Intermediate Similarity	0.801	NPC244191
Intermediate Similarity	0.7979	NPC248642
Intermediate Similarity	0.7937	NPC156576
Intermediate Similarity	0.7919	NPC475747
Intermediate Similarity	0.7903	NPC329969
Intermediate Similarity	0.7889	NPC476500
Intermediate Similarity	0.7889	NPC126211
Intermediate Similarity	0.7876	NPC94499
Intermediate Similarity	0.7872	NPC126284
Intermediate Similarity	0.7853	NPC214116
Intermediate Similarity	0.7846	NPC279665
Intermediate Similarity	0.7828	NPC286135
Intermediate Similarity	0.7814	NPC3375
Intermediate Similarity	0.7814	NPC255607
Intermediate Similarity	0.7778	NPC220961
Intermediate Similarity	0.7778	NPC99179
Intermediate Similarity	0.7778	NPC149285
Intermediate Similarity	0.7766	NPC35680
Intermediate Similarity	0.776	NPC162694
Intermediate Similarity	0.7735	NPC476572
Intermediate Similarity	0.773	NPC12053
Intermediate Similarity	0.773	NPC205421
Intermediate Similarity	0.773	NPC81218
Intermediate Similarity	0.773	NPC158376
Intermediate Similarity	0.773	NPC474931
Intermediate Similarity	0.773	NPC306555
Intermediate Similarity	0.773	NPC145832
Intermediate Similarity	0.773	NPC117188
Intermediate Similarity	0.772	NPC237579
Intermediate Similarity	0.772	NPC141440
Intermediate Similarity	0.7716	NPC83019
Intermediate Similarity	0.7665	NPC204580
Intermediate Similarity	0.7654	NPC8337
Intermediate Similarity	0.7654	NPC85747
Intermediate Similarity	0.765	NPC226428
Intermediate Similarity	0.7637	NPC129603
Intermediate Similarity	0.7634	NPC150879
Intermediate Similarity	0.7634	NPC247389
Intermediate Similarity	0.7632	NPC148693
Intermediate Similarity	0.7632	NPC294790
Intermediate Similarity	0.7632	NPC114364
Intermediate Similarity	0.7632	NPC320223
Intermediate Similarity	0.7632	NPC118633
Intermediate Similarity	0.7626	NPC14622
Intermediate Similarity	0.7626	NPC46744
Intermediate Similarity	0.7626	NPC124302
Intermediate Similarity	0.7626	NPC215098
Intermediate Similarity	0.7626	NPC73020
Intermediate Similarity	0.7626	NPC70290
Intermediate Similarity	0.7624	NPC80472
Intermediate Similarity	0.7624	NPC99659
Intermediate Similarity	0.7624	NPC325871
Intermediate Similarity	0.7622	NPC212794
Intermediate Similarity	0.7622	NPC136508
Intermediate Similarity	0.7622	NPC78222
Intermediate Similarity	0.7622	NPC306843
Intermediate Similarity	0.7622	NPC13504
Intermediate Similarity	0.7622	NPC253043
Intermediate Similarity	0.7622	NPC96603
Intermediate Similarity	0.7622	NPC196447
Intermediate Similarity	0.7622	NPC477563
Intermediate Similarity	0.7614	NPC33256
Intermediate Similarity	0.7614	NPC470646
Intermediate Similarity	0.7606	NPC227683
Intermediate Similarity	0.7606	NPC239775
Intermediate Similarity	0.7602	NPC117717
Intermediate Similarity	0.7581	NPC476432
Intermediate Similarity	0.7581	NPC219341
Intermediate Similarity	0.7581	NPC24264
Intermediate Similarity	0.7568	NPC218614
Intermediate Similarity	0.7568	NPC324144
Intermediate Similarity	0.7568	NPC1229
Intermediate Similarity	0.7566	NPC2314
Intermediate Similarity	0.7562	NPC202771
Intermediate Similarity	0.7562	NPC328700
Intermediate Similarity	0.7562	NPC2173
Intermediate Similarity	0.7562	NPC119818
Intermediate Similarity	0.7553	NPC168753
Intermediate Similarity	0.7553	NPC118274
Intermediate Similarity	0.7551	NPC475754
Intermediate Similarity	0.755	NPC314100
Intermediate Similarity	0.755	NPC120671
Intermediate Similarity	0.755	NPC226652
Intermediate Similarity	0.755	NPC72788
Intermediate Similarity	0.754	NPC284842
Intermediate Similarity	0.7527	NPC16805
Intermediate Similarity	0.7527	NPC225774
Intermediate Similarity	0.7527	NPC302527
Intermediate Similarity	0.7527	NPC167546
Intermediate Similarity	0.7526	NPC128560
Intermediate Similarity	0.7526	NPC229166
Intermediate Similarity	0.7526	NPC199465
Intermediate Similarity	0.7523	NPC473458
Intermediate Similarity	0.7523	NPC471513
Intermediate Similarity	0.7513	NPC149090
Intermediate Similarity	0.7513	NPC476575
Intermediate Similarity	0.7513	NPC19520
Intermediate Similarity	0.7512	NPC476496
Intermediate Similarity	0.7512	NPC46990
Intermediate Similarity	0.75	NPC326895
Intermediate Similarity	0.75	NPC11708
Intermediate Similarity	0.75	NPC267408
Intermediate Similarity	0.75	NPC244554
Intermediate Similarity	0.7487	NPC474470
Intermediate Similarity	0.7474	NPC192135
Intermediate Similarity	0.7474	NPC477020
Intermediate Similarity	0.7474	NPC66341
Intermediate Similarity	0.7473	NPC233650
Intermediate Similarity	0.7464	NPC38964
Intermediate Similarity	0.7463	NPC476495
Intermediate Similarity	0.7463	NPC94687
Intermediate Similarity	0.7463	NPC106840
Intermediate Similarity	0.7462	NPC63152
Intermediate Similarity	0.7459	NPC166014
Intermediate Similarity	0.7459	NPC81733
Intermediate Similarity	0.7459	NPC326316
Intermediate Similarity	0.7459	NPC27410
Intermediate Similarity	0.7448	NPC329816
Intermediate Similarity	0.7447	NPC298979
Intermediate Similarity	0.7447	NPC210918
Intermediate Similarity	0.7447	NPC252960
Intermediate Similarity	0.7446	NPC315707
Intermediate Similarity	0.7446	NPC40389
Intermediate Similarity	0.7446	NPC78359
Intermediate Similarity	0.7446	NPC65490
Intermediate Similarity	0.7446	NPC148014
Intermediate Similarity	0.7433	NPC134858
Intermediate Similarity	0.7432	NPC477395
Intermediate Similarity	0.7424	NPC478093
Intermediate Similarity	0.7423	NPC116284
Intermediate Similarity	0.7423	NPC233718
Intermediate Similarity	0.7421	NPC225597
Intermediate Similarity	0.7421	NPC150131
Intermediate Similarity	0.7421	NPC470739
Intermediate Similarity	0.7421	NPC477640
Intermediate Similarity	0.7411	NPC82763
Intermediate Similarity	0.7409	NPC474507
Intermediate Similarity	0.7407	NPC83198
Intermediate Similarity	0.7407	NPC204908
Intermediate Similarity	0.7407	NPC266176
Intermediate Similarity	0.7407	NPC158148
Intermediate Similarity	0.7407	NPC82533
Intermediate Similarity	0.7407	NPC290759
Intermediate Similarity	0.7405	NPC59028
Intermediate Similarity	0.7405	NPC92191
Intermediate Similarity	0.7398	NPC230098
Intermediate Similarity	0.7398	NPC57036
Intermediate Similarity	0.7396	NPC241704
Intermediate Similarity	0.7396	NPC472638
Intermediate Similarity	0.7396	NPC472639
Intermediate Similarity	0.7393	NPC82056
Intermediate Similarity	0.7387	NPC478092
Intermediate Similarity	0.7387	NPC473589
Intermediate Similarity	0.7387	NPC30182
Intermediate Similarity	0.7387	NPC478091
Intermediate Similarity	0.7385	NPC302275
Intermediate Similarity	0.7385	NPC135772
Intermediate Similarity	0.7382	NPC232386
Intermediate Similarity	0.7382	NPC152680
Intermediate Similarity	0.7382	NPC190783
Intermediate Similarity	0.738	NPC476569
Intermediate Similarity	0.7378	NPC477396
Intermediate Similarity	0.7374	NPC226708
Intermediate Similarity	0.7373	NPC477397
Intermediate Similarity	0.7371	NPC473562
Intermediate Similarity	0.7371	NPC474506
Intermediate Similarity	0.7371	NPC32413
Intermediate Similarity	0.7368	NPC69712
Intermediate Similarity	0.7368	NPC474475
Intermediate Similarity	0.7368	NPC477562
Intermediate Similarity	0.7368	NPC26240
Intermediate Similarity	0.7366	NPC306902

Drug Structure

NPD2973 OpenBabel08211702562D 38 42 0 0 1 0 0 0 0 0999 V2000 0.4641 -5.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -1.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2237 -1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2237 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 -3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -2.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -1.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -3.9157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2237 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -2.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -4.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2237 -3.9157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4598 -4.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9321 -4.3568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 -5.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -4.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 -1.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -3.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 -3.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6463 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2540 -2.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 -1.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2540 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6463 -2.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0579 -3.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8424 -1.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0579 -4.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8618 -3.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8424 -0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 -2.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 -5.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8618 -5.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 -0.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 20 2 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 6 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 1 0 0 0 16 23 1 0 0 0 0 17 18 1 1 0 0 0 18 21 1 6 0 0 0 21 36 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 37 1 0 0 0 0 34 38 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	315.15
ALogP	-1.0567
MLogP	2.89
XLogP	0.516
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	59
RO5 Violation	0