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 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	151
0.1-0.2	837
0.2-0.3	2913
0.3-0.4	5627
0.4-0.5	9628
0.5-0.6	4469
0.6-0.7	4280
0.7-0.8	2519
0.8-0.85	400
0.85-0.9	59
0.9-0.95	7
0.95-1	0

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	0.9423	NPC260665
High Similarity	0.9423	NPC477944
High Similarity	0.9412	NPC246205
High Similarity	0.9151	NPC477580
High Similarity	0.9057	NPC178981
High Similarity	0.902	NPC100955
High Similarity	0.902	NPC121566
High Similarity	0.8991	NPC319570
High Similarity	0.898	NPC108141
High Similarity	0.8972	NPC74727

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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
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