NPASS drugs

Drug Information

Drug ID:	NPD6903
Drug Name:	Testosterone Cypionate
Molecular Formula:	C27H40O3
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@]12C)CCC1CCCC1
Standard InCHI:	InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
Standard InCHIKey:	HPFVBGJFAYZEBE-ZLQWOROUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6903

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	142
0.1-0.2	818
0.2-0.3	3563
0.3-0.4	9864
0.4-0.5	6188
0.5-0.6	4206
0.6-0.7	4248
0.7-0.8	1696
0.8-0.85	147
0.85-0.9	15
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	0.9756	NPC195640
High Similarity	0.9634	NPC323765
High Similarity	0.9294	NPC28227
High Similarity	0.8941	NPC470223
High Similarity	0.8764	NPC218301
High Similarity	0.875	NPC305039
High Similarity	0.8659	NPC472300
High Similarity	0.8621	NPC264127
High Similarity	0.8605	NPC329043
High Similarity	0.8605	NPC58841

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Drug Structure

NPD6903 OpenBabel08211710072D 30 34 0 0 1 0 0 0 0 0999 V2000 -1.6599 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 -0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 -0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 0.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 0.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 -2.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 -1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 -2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8450 0.4879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6906 -0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8455 0.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5082 0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 -1.4649 0.0000 C 0 0 2 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 -5.1028 -2.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 1.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 26 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 26 1 0 0 0 0 20 28 2 0 0 0 0 21 9 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 27 1 6 0 0 0 23 26 1 6 0 0 0 24 27 1 6 0 0 0 24 30 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 1 1 6 0 0 0 27 2 1 6 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	412.30
ALogP	0.5502
MLogP	4.1
XLogP	7.072
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	43.37
RO5 Violation	1