NPASS drugs

Drug Information

Drug ID:	NPD6008
Drug Name:	Eplerenone
Molecular Formula:	C24H30O6
Canonical SMILES:	COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)C[C@H]3O2)CCC(=O)O4)C
Standard InCHI:	InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
Standard InCHIKey:	JUKPWJGBANNWMW-VWBFHTRKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6008

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	171
0.1-0.2	955
0.2-0.3	3314
0.3-0.4	6131
0.4-0.5	9496
0.5-0.6	4070
0.6-0.7	4534
0.7-0.8	2085
0.8-0.85	117
0.85-0.9	17
0.9-0.95	0
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8824	NPC140723
High Similarity	0.8725	NPC22388
High Similarity	0.8641	NPC36321
High Similarity	0.8624	NPC266728
High Similarity	0.8624	NPC49492
High Similarity	0.8614	NPC271387
High Similarity	0.8614	NPC176845
High Similarity	0.8614	NPC153792
High Similarity	0.8611	NPC52634
High Similarity	0.8558	NPC228669

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD6008 OpenBabel08211708292D 30 35 0 0 1 0 0 0 0 0999 V2000 0.8420 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 4.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 3.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 2.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 3.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 3.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 2.4306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8420 2.4306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8420 0.4861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7688 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8420 3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.4861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6839 1.9444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4064 2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3679 -0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 1.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 3.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 1.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 21 1 0 0 0 0 9 23 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 14 25 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 1 0 0 0 16 19 1 0 0 0 0 16 22 1 6 0 0 0 17 24 1 1 0 0 0 17 29 1 0 0 0 0 18 26 2 0 0 0 0 18 30 1 0 0 0 0 19 24 1 1 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 24 1 1 0 0 0 22 23 1 1 0 0 0 23 8 1 6 0 0 0 23 30 1 0 0 0 0 24 29 1 1 0 0 0 M END $$$$

External Identifiers

TTD	DAP000085
DrugBank	DB00700
ChEMBL	CHEMBL1095097
IUPHAR/BPS	2876
PharmaGKB	PA164749044
KEGG Drug	D01115
PubChem CID	443872
ChEBI	31547
CAS Number	107724-20-9

Drug Properties

Molecular Weight	414.20
ALogP	0.661
MLogP	3.44
XLogP	1.321
HDA	6
HBD	0
Rotatable Bonds	5
TPSA	82.2
RO5 Violation	0