NPASS drugs

Drug Information

Drug ID:	NPD6412
Drug Name:	testosterone glucoside
Molecular Formula:	C25H38O7
Canonical SMILES:	OC[C@H]1OC(O[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:	"InChI=1S/C25H38O7/c1-24-9-7-14(27)11-13(24)3-4-15-16-5-6-19(25(16,2)10-8-17(15)24)32-23-22(30)21(29)20(28)18(12-26)31-23/h11,15-23,26,28-30H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19-,20+,21-,22+,23?,24-,25-/m0/s1"
Standard InCHIKey:	WJHHVCCYLJBCAD-ZNQFMGCBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6412

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	49607
0.1-0.2	127688
0.2-0.3	28991
0.3-0.4	5008
0.4-0.5	410
0.5-0.6	28
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC329433
Intermediate Similarity	0.7027	NPC319570
Remote Similarity	0.6308	NPC323765
Remote Similarity	0.6071	NPC587014
Remote Similarity	0.5976	NPC565213
Remote Similarity	0.593	NPC568377
Remote Similarity	0.5795	NPC513762
Remote Similarity	0.5775	NPC291149
Remote Similarity	0.5775	NPC611589
Remote Similarity	0.5747	NPC532117
Remote Similarity	0.5698	NPC477944
Remote Similarity	0.5682	NPC501241
Remote Similarity	0.5679	NPC127843
Remote Similarity	0.5618	NPC587032
Remote Similarity	0.5595	NPC260665
Remote Similarity	0.5506	NPC606315
Remote Similarity	0.5443	NPC285231
Remote Similarity	0.5385	NPC317449
Remote Similarity	0.5352	NPC322676
Remote Similarity	0.5301	NPC246205
Remote Similarity	0.5275	NPC564083
Remote Similarity	0.5238	NPC517747
Remote Similarity	0.5217	NPC106675
Remote Similarity	0.5147	NPC214043
Remote Similarity	0.5147	NPC227064
Remote Similarity	0.5147	NPC85774
Remote Similarity	0.5147	NPC329043
Remote Similarity	0.5147	NPC58841
Remote Similarity	0.5147	NPC161423
Remote Similarity	0.5147	NPC612051
Remote Similarity	0.5072	NPC504456
Remote Similarity	0.507	NPC573154

Drug Structure

NPD6412 OpenBabel08211709092D 36 40 0 0 1 0 0 0 0 0999 V2000 1.6661 1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 -1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 2.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 2.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -2.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8482 -0.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6969 0.9803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7618 -1.5640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8487 -0.4900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4895 -0.9092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2863 0.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3553 0.3512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6276 -0.3036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5455 1.4703 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 -4.8960 -2.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 2.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4205 -1.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 0.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 1.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 -1.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6237 -2.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 -0.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8107 1.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8798 1.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 26 1 0 0 0 0 13 24 1 0 0 0 0 14 27 2 0 0 0 0 15 4 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 25 1 6 0 0 0 17 24 1 6 0 0 0 18 12 1 6 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 25 1 6 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 1 0 0 0 21 22 1 0 0 0 0 21 29 1 6 0 0 0 22 23 1 0 0 0 0 22 30 1 1 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 1 1 6 0 0 0 25 2 1 6 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011002
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	450.26
ALogP	-1.4854
MLogP	3.44
XLogP	2.527
HDA	7
HBD	4
Rotatable Bonds	9
TPSA	116.45
RO5 Violation	0