NPASS drugs

Drug Information

Drug ID:	NPD6079
Drug Name:	Rimexolone
Molecular Formula:	C24H34O3
Canonical SMILES:	CCC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1
Standard InCHIKey:	QTTRZHGPGKRAFB-OOKHYKNYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6079

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	124
0.1-0.2	748
0.2-0.3	2914
0.3-0.4	7135
0.4-0.5	8931
0.5-0.6	4459
0.6-0.7	3724
0.7-0.8	2295
0.8-0.85	406
0.85-0.9	111
0.9-0.95	39
0.95-1	4

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	0.9647	NPC328539
High Similarity	0.954	NPC272746
High Similarity	0.9535	NPC86319
High Similarity	0.9535	NPC275740
High Similarity	0.9419	NPC131470
High Similarity	0.9419	NPC143767
High Similarity	0.9318	NPC185936
High Similarity	0.9318	NPC168027
High Similarity	0.9302	NPC475740
High Similarity	0.9302	NPC58063

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Drug Structure

NPD6079 OpenBabel08211708292D 28 31 0 0 1 0 0 0 0 0999 V2000 -2.1348 2.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 1.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -3.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 -2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8954 -1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 -1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 -3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -0.4713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2648 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -2.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 -1.8834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8164 -1.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4481 -0.4704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6306 0.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -1.4120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2646 -1.8829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8161 -0.4709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7415 -3.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 0.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 0.9423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 14 1 0 0 0 0 4 23 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 1 0 0 0 15 22 1 0 0 0 0 16 25 2 0 0 0 0 17 8 1 1 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 23 1 6 0 0 0 19 21 1 0 0 0 0 19 26 1 6 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 6 0 0 0 22 3 1 6 0 0 0 23 24 1 1 0 0 0 24 5 1 1 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000420; DIB005104
DrugBank	DB00896
ChEMBL	CHEMBL1200617
IUPHAR/BPS	7099
PharmaGKB	PA164752251
KEGG Drug	D05729
PubChem CID	5311412
ChEBI	135566
CAS Number	49697-38-3

Drug Properties

Molecular Weight	370.25
ALogP	0.5925
MLogP	3.77
XLogP	4.171
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	54.37
RO5 Violation	0