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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6858

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	175
0.1-0.2	843
0.2-0.3	1255
0.3-0.4	3593
0.4-0.5	8487
0.5-0.6	13000
0.6-0.7	3073
0.7-0.8	453
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.8348	NPC9274
Intermediate Similarity	0.8318	NPC221825
Intermediate Similarity	0.8198	NPC85560
Intermediate Similarity	0.8198	NPC244933
Intermediate Similarity	0.8158	NPC280789
Intermediate Similarity	0.8131	NPC226041
Intermediate Similarity	0.8087	NPC469547
Intermediate Similarity	0.8073	NPC264728
Intermediate Similarity	0.8067	NPC202015
Intermediate Similarity	0.8051	NPC152812

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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