NPASS drugs

Drug Information

Drug ID:	NPD5328
Drug Name:	Medrysone
Molecular Formula:	C22H32O3
Canonical SMILES:	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Standard InCHI:	InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1
Standard InCHIKey:	GZENKSODFLBBHQ-ILSZZQPISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5328

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	121
0.1-0.2	752
0.2-0.3	3110
0.3-0.4	7601
0.4-0.5	8513
0.5-0.6	4106
0.6-0.7	3756
0.7-0.8	2249
0.8-0.85	473
0.85-0.9	148
0.9-0.95	52
0.95-1	9

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.988	NPC328539
High Similarity	0.9762	NPC86319
High Similarity	0.9762	NPC275740
High Similarity	0.9643	NPC131470
High Similarity	0.9643	NPC143767
High Similarity	0.9535	NPC168027
High Similarity	0.9535	NPC185936
High Similarity	0.9524	NPC475740
High Similarity	0.9518	NPC470574
High Similarity	0.9425	NPC69454

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5328 OpenBabel08211706322D 26 29 0 0 1 0 0 0 0 0999 V2000 -0.8403 -2.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 3.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 2.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 -0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 -1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.4569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3650 2.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3647 1.9407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5232 0.4848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 1.4558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8412 0.4853 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 -2.5235 1.4553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2877 3.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 -1.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 2.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 12 1 1 1 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 2 0 0 0 0 14 24 2 0 0 0 0 15 9 1 1 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 6 0 0 0 17 22 1 6 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 6 0 0 0 20 21 1 6 0 0 0 21 3 1 6 0 0 0 22 4 1 6 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001048
DrugBank	DB00253
ChEMBL	CHEMBL1201173
IUPHAR/BPS	7086
PharmaGKB	PA450346
KEGG Drug	D02289
PubChem CID	247839
ChEBI	34829
CAS Number	2668-66-8

Drug Properties

Molecular Weight	344.24
ALogP	0.0287
MLogP	3.55
XLogP	3.245
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	54.37
RO5 Violation	0