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

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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

Showing 1 to 10 of 200 entries

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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