NPASS drugs

Drug Information

Drug ID:	NPD5330
Drug Name:	Testosterone Propionate
Molecular Formula:	C22H32O3
Canonical SMILES:	CCC(=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/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1"
Standard InCHIKey:	PDMMFKSKQVNJMI-BLQWBTBKSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5330

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	72808
0.1-0.2	123305
0.2-0.3	14887
0.3-0.4	543
0.4-0.5	87
0.5-0.6	92
0.6-0.7	8
0.7-0.8	0
0.8-0.85	2
0.85-0.9	1
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
High Similarity	0.898	NPC323765
Intermediate Similarity	0.8333	NPC291149
Intermediate Similarity	0.8333	NPC611589
Remote Similarity	0.6607	NPC215755
Remote Similarity	0.6271	NPC322676
Remote Similarity	0.6212	NPC329433
Remote Similarity	0.6071	NPC227064
Remote Similarity	0.6071	NPC329043
Remote Similarity	0.6071	NPC58841
Remote Similarity	0.6071	NPC161423
Remote Similarity	0.6071	NPC612051
Remote Similarity	0.5968	NPC612035
Remote Similarity	0.5932	NPC183865
Remote Similarity	0.5926	NPC551622
Remote Similarity	0.5818	NPC218423
Remote Similarity	0.5818	NPC599817
Remote Similarity	0.5818	NPC133072
Remote Similarity	0.5818	NPC321874
Remote Similarity	0.5818	NPC509815
Remote Similarity	0.5818	NPC527452
Remote Similarity	0.5818	NPC532471
Remote Similarity	0.5818	NPC601662
Remote Similarity	0.5806	NPC564272
Remote Similarity	0.5738	NPC181197
Remote Similarity	0.5714	NPC319002
Remote Similarity	0.5714	NPC67806
Remote Similarity	0.5714	NPC491765
Remote Similarity	0.5694	NPC319570
Remote Similarity	0.5636	NPC139397
Remote Similarity	0.5636	NPC13033
Remote Similarity	0.5636	NPC329007
Remote Similarity	0.5636	NPC509711
Remote Similarity	0.5636	NPC605268
Remote Similarity	0.5614	NPC12588
Remote Similarity	0.5614	NPC518609
Remote Similarity	0.5614	NPC560698
Remote Similarity	0.5593	NPC571406
Remote Similarity	0.5556	NPC509319
Remote Similarity	0.5556	NPC510711
Remote Similarity	0.5556	NPC580203
Remote Similarity	0.5517	NPC214043
Remote Similarity	0.5517	NPC85774
Remote Similarity	0.5517	NPC282593
Remote Similarity	0.5517	NPC57089
Remote Similarity	0.5517	NPC505908
Remote Similarity	0.5517	NPC546200
Remote Similarity	0.55	NPC566459
Remote Similarity	0.5469	NPC500409
Remote Similarity	0.5455	NPC128074
Remote Similarity	0.5439	NPC2634
Remote Similarity	0.5439	NPC265782
Remote Similarity	0.5439	NPC251929
Remote Similarity	0.5439	NPC602275
Remote Similarity	0.5439	NPC602360
Remote Similarity	0.5424	NPC162534
Remote Similarity	0.5424	NPC189406
Remote Similarity	0.5424	NPC35734
Remote Similarity	0.5424	NPC159577
Remote Similarity	0.5424	NPC321246
Remote Similarity	0.5424	NPC62928
Remote Similarity	0.5424	NPC115023
Remote Similarity	0.5424	NPC57059
Remote Similarity	0.5424	NPC602429
Remote Similarity	0.5424	NPC526332
Remote Similarity	0.5424	NPC572740
Remote Similarity	0.5385	NPC541305
Remote Similarity	0.5333	NPC122242
Remote Similarity	0.5333	NPC149203
Remote Similarity	0.5333	NPC172864
Remote Similarity	0.5333	NPC134185
Remote Similarity	0.5333	NPC304212
Remote Similarity	0.5333	NPC237712
Remote Similarity	0.5333	NPC106675
Remote Similarity	0.5333	NPC496900
Remote Similarity	0.5333	NPC504908
Remote Similarity	0.5333	NPC605366
Remote Similarity	0.5312	NPC506459
Remote Similarity	0.5312	NPC598047
Remote Similarity	0.5294	NPC500844
Remote Similarity	0.5254	NPC318475
Remote Similarity	0.5254	NPC590976
Remote Similarity	0.5246	NPC155481
Remote Similarity	0.5246	NPC122470
Remote Similarity	0.5246	NPC249312
Remote Similarity	0.5238	NPC5441
Remote Similarity	0.5238	NPC299703
Remote Similarity	0.5231	NPC305039
Remote Similarity	0.5231	NPC612001
Remote Similarity	0.5167	NPC144258
Remote Similarity	0.5167	NPC327115
Remote Similarity	0.5167	NPC504456
Remote Similarity	0.5167	NPC522433
Remote Similarity	0.5167	NPC602593
Remote Similarity	0.5167	NPC611417
Remote Similarity	0.5161	NPC573154
Remote Similarity	0.5161	NPC573598
Remote Similarity	0.5161	NPC594918
Remote Similarity	0.5079	NPC219852
Remote Similarity	0.5079	NPC499755
Remote Similarity	0.5079	NPC551432
Remote Similarity	0.5072	NPC538960
Remote Similarity	0.5072	NPC553993
Remote Similarity	0.5072	NPC596398

Drug Structure

NPD5330 OpenBabel08211706322D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.4395 3.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 3.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -2.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 -1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 -2.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -2.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 -1.4560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6825 -0.9701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8413 0.4854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5632 2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -1.4555 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 5.0770 -2.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 1.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 1.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 21 1 0 0 0 0 15 23 2 0 0 0 0 16 6 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 21 1 6 0 0 0 19 22 1 6 0 0 0 19 25 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 2 1 6 0 0 0 22 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01420
ChEMBL	CHEMBL1170
IUPHAR/BPS	7100
PharmaGKB	PA164751373
KEGG Drug	D00959
PubChem CID	0
ChEBI	9466
CAS Number	57-85-2

Drug Properties

Molecular Weight	344.24
ALogP	0.7168
MLogP	3.55
XLogP	4.628
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	43.37
RO5 Violation	0