NPASS drugs

Drug Information

Drug ID:	NPD6858
Drug Name:	Nandrolone Phenpropionate
Molecular Formula:	C27H34O3
Canonical SMILES:	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)CCc1ccccc1
Standard InCHI:	"InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1"
Standard InCHIKey:	UBWXUGDQUBIEIZ-QNTYDACNSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6858

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	35323
0.1-0.2	164103
0.2-0.3	12149
0.3-0.4	153
0.4-0.5	7
0.5-0.6	4
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Remote Similarity	0.6618	NPC612035
Remote Similarity	0.5571	NPC108896
Remote Similarity	0.5278	NPC5441
Remote Similarity	0.5139	NPC75643
Remote Similarity	0.507	NPC323765

Drug Structure

NPD6858 OpenBabel08211710072D 30 34 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 0.6202 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 -4.0633 0.4178 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 -3.4104 1.1437 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 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 -2.1046 2.5957 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 -3.7127 2.0722 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 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 28 2 0 0 0 0 21 11 1 1 0 0 0 21 22 1 0 0 0 0 22 15 1 6 0 0 0 22 23 1 0 0 0 0 23 10 1 1 0 0 0 23 24 1 0 0 0 0 24 27 1 6 0 0 0 25 27 1 6 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 1 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001664; DAP000903
DrugBank	DB00984
ChEMBL	CHEMBL1200412
IUPHAR/BPS
PharmaGKB	PA164746281
KEGG Drug	D00956
PubChem CID	229455
ChEBI	7468
CAS Number	62-90-8

Drug Properties

Molecular Weight	406.25
ALogP	0.3428
MLogP	4.1
XLogP	7.692
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	43.37
RO5 Violation	1