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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6903

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	77579
0.1-0.2	121196
0.2-0.3	12394
0.3-0.4	407
0.4-0.5	106
0.5-0.6	44
0.6-0.7	1
0.7-0.8	0
0.8-0.85	3
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
Intermediate Similarity	0.8421	NPC291149
Intermediate Similarity	0.8421	NPC611589
Intermediate Similarity	0.8	NPC323765
Remote Similarity	0.6154	NPC612035
Remote Similarity	0.5968	NPC215755
Remote Similarity	0.5938	NPC322676
Remote Similarity	0.5694	NPC329433
Remote Similarity	0.5397	NPC189406
Remote Similarity	0.5397	NPC35734
Remote Similarity	0.5397	NPC572740
Remote Similarity	0.5385	NPC183865
Remote Similarity	0.5333	NPC551622
Remote Similarity	0.5294	NPC564272
Remote Similarity	0.5256	NPC319570
Remote Similarity	0.5246	NPC218423
Remote Similarity	0.5246	NPC599817
Remote Similarity	0.5246	NPC133072
Remote Similarity	0.5246	NPC321874
Remote Similarity	0.5246	NPC509815
Remote Similarity	0.5246	NPC527452
Remote Similarity	0.5246	NPC532471
Remote Similarity	0.5246	NPC601662
Remote Similarity	0.5238	NPC227064
Remote Similarity	0.5238	NPC329043
Remote Similarity	0.5238	NPC58841
Remote Similarity	0.5238	NPC161423
Remote Similarity	0.5238	NPC612051
Remote Similarity	0.5224	NPC181197
Remote Similarity	0.5217	NPC305039
Remote Similarity	0.5217	NPC612001
Remote Similarity	0.5161	NPC319002
Remote Similarity	0.5161	NPC67806
Remote Similarity	0.5161	NPC491765
Remote Similarity	0.5082	NPC139397
Remote Similarity	0.5082	NPC13033
Remote Similarity	0.5082	NPC329007
Remote Similarity	0.5082	NPC509711
Remote Similarity	0.5082	NPC605268
Remote Similarity	0.5079	NPC12588
Remote Similarity	0.5079	NPC518609
Remote Similarity	0.5079	NPC560698
Remote Similarity	0.5077	NPC134185
Remote Similarity	0.5077	NPC571406
Remote Similarity	0.5072	NPC509319
Remote Similarity	0.5072	NPC510711
Remote Similarity	0.5072	NPC580203
Remote Similarity	0.5068	NPC538960
Remote Similarity	0.5068	NPC553993

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	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	412.3
ALogP	0.5502
MLogP	4.1
XLogP	7.072
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	43.37
RO5 Violation	1