NPASS drugs

Drug Information

Drug ID:	NPD7146
Drug Name:	Nandrolone Decanoate
Molecular Formula:	C28H44O3
Canonical SMILES:	CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
Standard InCHI:	InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1
Standard InCHIKey:	JKWKMORAXJQQSR-MOPIKTETSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7146

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	137
0.1-0.2	786
0.2-0.3	3431
0.3-0.4	9541
0.4-0.5	6467
0.5-0.6	4091
0.6-0.7	4167
0.7-0.8	2004
0.8-0.85	229
0.85-0.9	34
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC195640
High Similarity	0.9875	NPC323765
High Similarity	0.9286	NPC28227
High Similarity	0.8966	NPC218301
High Similarity	0.8953	NPC305039
High Similarity	0.8929	NPC470223
High Similarity	0.8875	NPC472300
High Similarity	0.8824	NPC264127
High Similarity	0.881	NPC329043
High Similarity	0.881	NPC321187

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Drug Structure

NPD7146 OpenBabel08211711362D 31 34 0 0 1 0 0 0 0 0999 V2000 -8.5369 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8840 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9288 1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2759 1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3208 1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 2.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 2.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 2.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -2.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -2.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -2.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -2.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 -1.4648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6932 -0.9763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8469 -1.4652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8466 0.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8024 1.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1093 -2.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 0.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 1.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 29 2 0 0 0 0 22 14 1 1 0 0 0 22 23 1 0 0 0 0 23 17 1 6 0 0 0 23 24 1 0 0 0 0 24 13 1 1 0 0 0 24 25 1 0 0 0 0 25 28 1 6 0 0 0 26 28 1 6 0 0 0 26 31 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 2 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DAP000903
DrugBank	DB08804
ChEMBL	CHEMBL1200946
IUPHAR/BPS
PharmaGKB	PA165958423
KEGG Drug	D00955
PubChem CID
ChEBI	7467
CAS Number	360-70-3

Drug Properties

Molecular Weight	428.33
ALogP	-1.6843
MLogP	4.21
XLogP	8.199
HDA	3
HBD	0
Rotatable Bonds	12
TPSA	43.37
RO5 Violation	1