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

Structural Similarity Between NPASS Natural Products and NPD6079

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	79467
0.1-0.2	125202
0.2-0.3	6828
0.3-0.4	178
0.4-0.5	48
0.5-0.6	14
0.6-0.7	3
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	0.6491	NPC197292
Remote Similarity	0.6491	NPC209342
Remote Similarity	0.6	NPC594777
Remote Similarity	0.5714	NPC334061
Remote Similarity	0.5714	NPC158032
Remote Similarity	0.5714	NPC530777
Remote Similarity	0.5714	NPC611819
Remote Similarity	0.5625	NPC169375
Remote Similarity	0.5625	NPC254421
Remote Similarity	0.5606	NPC34884
Remote Similarity	0.5538	NPC69144
Remote Similarity	0.5538	NPC217788
Remote Similarity	0.5373	NPC116123
Remote Similarity	0.5294	NPC44063
Remote Similarity	0.5294	NPC235800
Remote Similarity	0.5294	NPC611921
Remote Similarity	0.5079	NPC531127

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