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 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	75473
0.1-0.2	134023
0.2-0.3	2113
0.3-0.4	93
0.4-0.5	17
0.5-0.6	16
0.6-0.7	3
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
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
Intermediate Similarity	0.8358	NPC115906
Intermediate Similarity	0.8358	NPC608430
Remote Similarity	0.6316	NPC305440
Remote Similarity	0.6316	NPC67346
Remote Similarity	0.6316	NPC599847
Remote Similarity	0.5696	NPC214629
Remote Similarity	0.5368	NPC320999
Remote Similarity	0.5366	NPC43069
Remote Similarity	0.5366	NPC235802
Remote Similarity	0.5366	NPC262786
Remote Similarity	0.5366	NPC163601
Remote Similarity	0.5366	NPC2073
Remote Similarity	0.5366	NPC319632
Remote Similarity	0.5366	NPC612004
Remote Similarity	0.5309	NPC318674
Remote Similarity	0.5309	NPC174783
Remote Similarity	0.5244	NPC66909
Remote Similarity	0.5244	NPC612018
Remote Similarity	0.5181	NPC550752
Remote Similarity	0.5176	NPC238919
Remote Similarity	0.5176	NPC70075

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	0
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