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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7146

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	70999
0.1-0.2	126515
0.2-0.3	13808
0.3-0.4	402
0.4-0.5	7
0.5-0.6	5
0.6-0.7	1
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC612035
Intermediate Similarity	0.7333	NPC291149
Intermediate Similarity	0.7333	NPC611589
Remote Similarity	0.6129	NPC108896
Remote Similarity	0.5806	NPC323765
Remote Similarity	0.5781	NPC5441
Remote Similarity	0.5625	NPC75643
Remote Similarity	0.5323	NPC321187
Remote Similarity	0.5323	NPC599870

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	0
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