NPASS drugs

Drug Information

Drug ID:	NPD3057
Drug Name:	Dihydrocodeine
Molecular Formula:	C18H23NO3
Canonical SMILES:	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1O)C
Standard InCHI:	InChI=1S/C18H23NO3/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/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
Standard InCHIKey:	RBOXVHNMENFORY-DNJOTXNNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3057

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	236
0.1-0.2	1074
0.2-0.3	2496
0.3-0.4	6856
0.4-0.5	6668
0.5-0.6	6093
0.6-0.7	7139
0.7-0.8	303
0.8-0.85	12
0.85-0.9	2
0.9-0.95	3
0.95-1	8

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	NPC67346
High Similarity	0.9889	NPC43069
High Similarity	0.9889	NPC140577
High Similarity	0.9779	NPC97086
High Similarity	0.967	NPC232533
High Similarity	0.9568	NPC157958
High Similarity	0.9563	NPC243483
High Similarity	0.9556	NPC174783
High Similarity	0.9305	NPC126211
High Similarity	0.9297	NPC311781

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Drug Structure

NPD3057 OpenBabel08211702562D 23 27 0 0 1 0 0 0 0 0999 V2000 -4.0830 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 2.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -0.8445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9037 -0.4222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7098 -1.6889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7098 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -0.8445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4411 -0.4222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6350 -0.8445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -2.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 2.1107 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 0.7177 -1.6332 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 1 1 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 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015600
DrugBank	DB01551
ChEMBL	CHEMBL1595
IUPHAR/BPS	7594
PharmaGKB	PA449322
KEGG Drug	D01481
PubChem CID	5284543
ChEBI	135276
CAS Number	125-28-0

Drug Properties

Molecular Weight	301.17
ALogP	-0.962
MLogP	3
XLogP	0.687
HDA	4
HBD	1
Rotatable Bonds	4
TPSA	41.93
RO5 Violation	0