NPASS drugs

Drug Information

Drug ID:	NPD2975
Drug Name:	Oxycodone
Molecular Formula:	C18H21NO4
Canonical SMILES:	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1=O)C
Standard InCHI:	InChI=1S/C18H21NO4/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/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
Standard InCHIKey:	BRUQQQPBMZOVGD-XFKAJCMBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2975

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

NPD2975 OpenBabel08211702562D 24 28 0 0 1 0 0 0 0 0999 V2000 -1.9186 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 2.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 -1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 0.4240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7344 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 1.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7344 0.4240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4687 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 -1.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -0.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 2.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -1.2719 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 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001583; DAP000283
DrugBank	DB00497
ChEMBL	CHEMBL656
IUPHAR/BPS	7093
PharmaGKB	PA450741
KEGG Drug	D05312
PubChem CID	5284603
ChEBI	7852
CAS Number	76-42-6

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