NPASS drugs

Drug Information

Drug ID:	NPD2971
Drug Name:	Hydrocodone
Molecular Formula:	C18H21NO3
Canonical SMILES:	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C
Standard InCHI:	InChI=1S/C18H21NO3/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/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
Standard InCHIKey:	LLPOLZWFYMWNKH-CMKMFDCUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2971

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

NPD2971 OpenBabel08211702562D 22 26 0 0 1 0 0 0 0 0999 V2000 -4.0465 -1.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 2.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -0.8369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8777 -0.4185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7034 -1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -0.8369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4282 -0.4185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6025 -0.8369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -2.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 2.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 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 M END $$$$

External Identifiers

TTD	DIB008737; DAP000253
DrugBank	DB00956
ChEMBL	CHEMBL1457
IUPHAR/BPS	7081
PharmaGKB	PA449900
KEGG Drug	D08045
PubChem CID	5284569
ChEBI	5779
CAS Number	125-29-1

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