NPASS drugs

Drug Information

Drug ID:	NPD4107
Drug Name:	Acetyldihydrocodeine
Molecular Formula:	C20H25NO4
Canonical SMILES:	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1OC(=O)C)C
Standard InCHI:	InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
Standard InCHIKey:	LGGDXXJAGWBUSL-BKRJIHRRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4107

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	261
0.1-0.2	1192
0.2-0.3	2687
0.3-0.4	6916
0.4-0.5	6585
0.5-0.6	6517
0.6-0.7	6429
0.7-0.8	280
0.8-0.85	11
0.85-0.9	2
0.9-0.95	8
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9832	NPC311781
High Similarity	0.9663	NPC174783
High Similarity	0.9454	NPC67346
High Similarity	0.9348	NPC43069
High Similarity	0.9348	NPC140577
High Similarity	0.9243	NPC97086
High Similarity	0.9162	NPC214629
High Similarity	0.914	NPC232533
High Similarity	0.9048	NPC157958
High Similarity	0.9037	NPC243483

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Drug Structure

NPD4107 OpenBabel08211704332D 25 29 0 0 1 0 0 0 0 0999 V2000 1.4976 -2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1324 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -1.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 2.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -2.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 -1.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.8547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9388 -0.4273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7184 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -1.7094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4585 0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -0.8547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4585 -0.4273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6790 -0.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 -0.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 2.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 -2.1367 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 11 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 11 22 2 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 14 10 1 6 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 1 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 1 0 0 0 19 25 1 0 0 0 0 20 8 1 6 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01538
ChEMBL	CHEMBL3092041
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135453
CAS Number	3861-72-1

Drug Properties

Molecular Weight	343.18
ALogP	-0.5829
MLogP	3.11
XLogP	1.427
HDA	5
HBD	0
Rotatable Bonds	6
TPSA	48
RO5 Violation	0