NPASS drugs

Drug Information

Drug ID:	NPD2968
Drug Name:	Hydrocodone Bitartrate
Molecular Formula:	C18H21NO3.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C
Standard InCHI:	InChI=1S/C18H21NO3.C4H6O6/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;5-1(3(7)8)2(6)4(9)10/h3,6,11-12,17H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,17-,18-;/m0./s1
Standard InCHIKey:	OJHZNMVJJKMFGX-RNWHKREASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2968

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	234
0.1-0.2	1107
0.2-0.3	2482
0.3-0.4	7103
0.4-0.5	6267
0.5-0.6	6470
0.6-0.7	6674
0.7-0.8	515
0.8-0.85	21
0.85-0.9	14
0.9-0.95	1
0.95-1	2

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC115906
High Similarity	0.9701	NPC214629
High Similarity	0.9257	NPC66909
High Similarity	0.8983	NPC174783
High Similarity	0.8944	NPC254045
High Similarity	0.8944	NPC201055
High Similarity	0.8944	NPC64576
High Similarity	0.8944	NPC151470
High Similarity	0.8909	NPC475780
High Similarity	0.8791	NPC67346

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD2968 OpenBabel08211702562D 36 39 0 0 1 0 0 0 0 0999 V2000 0.4614 -5.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 -1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 -5.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -5.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 -3.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -3.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 -4.3161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6812 -3.8793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9505 -5.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 -1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 -4.3161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1941 -3.8793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9248 -4.3161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 -5.6530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -1.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 -3.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5832 -2.3068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3823 -1.8454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7841 -1.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -2.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5832 -3.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3823 -0.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7841 -0.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 -2.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -3.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9805 -1.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7841 -3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5832 -0.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 -3.2295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7796 -2.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 1 0 0 0 12 9 1 6 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 1 0 0 0 17 22 1 0 0 0 0 18 7 1 6 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 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	299.15
ALogP	-0.6176
MLogP	3
XLogP	1.426
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	38.77
RO5 Violation	0