NPASS drugs

Drug Information

Drug ID:	NPD5777
Drug Name:	Dromostanolone Propionate
Molecular Formula:	C23H36O3
Canonical SMILES:	CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](C)C(=O)C2
Standard InCHI:	InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1
Standard InCHIKey:	NOTIQUSPUUHHEH-UXOVVSIBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5777

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	192
0.1-0.2	2014
0.2-0.3	9173
0.3-0.4	8307
0.4-0.5	4086
0.5-0.6	4617
0.6-0.7	2097
0.7-0.8	331
0.8-0.85	64
0.85-0.9	9
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
High Similarity	0.8767	NPC474404
High Similarity	0.8667	NPC472853
High Similarity	0.863	NPC471046
High Similarity	0.8592	NPC469940
High Similarity	0.8592	NPC197701
High Similarity	0.8571	NPC321732
High Similarity	0.8571	NPC178541
High Similarity	0.8571	NPC324607
High Similarity	0.8514	NPC477918
Intermediate Similarity	0.8472	NPC474123

Showing 1 to 10 of 200 entries

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Drug Structure

NPD5777 OpenBabel08211708292D 26 29 0 0 1 0 0 0 0 0999 V2000 0.4394 -3.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 2.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 2.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 2.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 1.4547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5235 2.4262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8413 1.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6821 0.9699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2042 2.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -0.4853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5629 -2.1039 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 -2.5232 1.4552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0758 2.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -1.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.4553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 2 1 1 0 0 0 14 19 1 0 0 0 0 15 23 1 6 0 0 0 16 7 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 22 1 6 0 0 0 18 23 1 6 0 0 0 19 24 2 0 0 0 0 20 22 1 6 0 0 0 20 26 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 3 1 6 0 0 0 23 4 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DAP000840
DrugBank
ChEMBL
IUPHAR/BPS	6947
PharmaGKB
KEGG Drug
PubChem CID	224004
ChEBI
CAS Number

Drug Properties

Molecular Weight	360.27
ALogP	0.992
MLogP	3.66
XLogP	5.784
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	43.37
RO5 Violation	1