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:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5328

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	55134
0.1-0.2	137798
0.2-0.3	18280
0.3-0.4	471
0.4-0.5	50
0.5-0.6	5
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
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
Remote Similarity	0.6852	NPC328539
Remote Similarity	0.6852	NPC508090
Remote Similarity	0.5932	NPC185936
Remote Similarity	0.5932	NPC168027
Remote Similarity	0.5932	NPC611230
Remote Similarity	0.5238	NPC326774
Remote Similarity	0.5079	NPC320814

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