NPASS drugs

Drug Information

Drug ID:	NPD7521
Drug Name:	Testosterone Undecanoate
Molecular Formula:	C30H48O3
Canonical SMILES:	CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	"InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1"
Standard InCHIKey:	UDSFVOAUHKGBEK-CNQKSJKFSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7521

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	73470
0.1-0.2	121539
0.2-0.3	15987
0.3-0.4	541
0.4-0.5	134
0.5-0.6	48
0.6-0.7	3
0.7-0.8	1
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	1.0	NPC291149
High Similarity	1.0	NPC611589
Intermediate Similarity	0.8148	NPC323765
Intermediate Similarity	0.7333	NPC612035
Remote Similarity	0.6066	NPC215755
Remote Similarity	0.6	NPC305039
Remote Similarity	0.6	NPC612001
Remote Similarity	0.5781	NPC322676
Remote Similarity	0.5775	NPC329433
Remote Similarity	0.5469	NPC183865
Remote Similarity	0.5424	NPC551622
Remote Similarity	0.5373	NPC564272
Remote Similarity	0.5333	NPC218423
Remote Similarity	0.5333	NPC599817
Remote Similarity	0.5333	NPC133072
Remote Similarity	0.5333	NPC321874
Remote Similarity	0.5333	NPC509815
Remote Similarity	0.5333	NPC527452
Remote Similarity	0.5333	NPC532471
Remote Similarity	0.5333	NPC601662
Remote Similarity	0.5325	NPC319570
Remote Similarity	0.5323	NPC227064
Remote Similarity	0.5323	NPC329043
Remote Similarity	0.5323	NPC58841
Remote Similarity	0.5323	NPC161423
Remote Similarity	0.5323	NPC612051
Remote Similarity	0.5303	NPC181197
Remote Similarity	0.5246	NPC319002
Remote Similarity	0.5246	NPC67806
Remote Similarity	0.5246	NPC491765
Remote Similarity	0.5238	NPC189406
Remote Similarity	0.5238	NPC35734
Remote Similarity	0.5238	NPC572740
Remote Similarity	0.5167	NPC139397
Remote Similarity	0.5167	NPC13033
Remote Similarity	0.5167	NPC329007
Remote Similarity	0.5167	NPC509711
Remote Similarity	0.5167	NPC605268
Remote Similarity	0.5161	NPC12588
Remote Similarity	0.5161	NPC518609
Remote Similarity	0.5161	NPC560698
Remote Similarity	0.5156	NPC134185
Remote Similarity	0.5156	NPC571406
Remote Similarity	0.5147	NPC509319
Remote Similarity	0.5147	NPC510711
Remote Similarity	0.5147	NPC580203
Remote Similarity	0.5079	NPC214043
Remote Similarity	0.5079	NPC85774
Remote Similarity	0.5079	NPC282593
Remote Similarity	0.5079	NPC57089
Remote Similarity	0.5079	NPC505908
Remote Similarity	0.5079	NPC546200
Remote Similarity	0.5077	NPC566459
Remote Similarity	0.5072	NPC500409
Remote Similarity	0.507	NPC128074

Drug Structure

NPD7521 OpenBabel08211712022D 33 36 0 0 1 0 0 0 0 0999 V2000 -9.4949 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5395 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8864 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9309 1.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2778 1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3224 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6693 2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 2.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 2.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -2.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 -2.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 -1.4657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6937 -0.9766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8469 0.4886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8029 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 -1.4652 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 5.1108 -2.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 0.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 1.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 31 2 0 0 0 0 24 14 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 30 1 6 0 0 0 26 29 1 6 0 0 0 27 30 1 6 0 0 0 27 33 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 2 1 6 0 0 0 30 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001587
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65157
ChEBI
CAS Number

Drug Properties

Molecular Weight	456.36
ALogP	-1.5872
MLogP	4.43
XLogP	9.18
HDA	3
HBD	0
Rotatable Bonds	14
TPSA	43.37
RO5 Violation	2