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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	92447
0.1-0.2	116992
0.2-0.3	2214
0.3-0.4	54
0.4-0.5	22
0.5-0.6	9
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8529	NPC66909
High Similarity	0.8529	NPC612018
Remote Similarity	0.5366	NPC581397
Remote Similarity	0.5059	NPC254045
Remote Similarity	0.5059	NPC201055
Remote Similarity	0.5059	NPC265000
Remote Similarity	0.5059	NPC64576
Remote Similarity	0.5059	NPC151470
Remote Similarity	0.5059	NPC603205
Remote Similarity	0.5059	NPC603486
Remote Similarity	0.5059	NPC611632

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	0
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