NPASS drugs

Drug Information

Drug ID:	NPD5281
Drug Name:	Canrenoate Potassium
Molecular Formula:	C22H30O4.K
Canonical SMILES:	[O-]C(=O)CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C.[K+]
Standard InCHI:	InChI=1S/C22H30O4.K/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25);/q;+1/p-1/t16-,17+,18+,20+,21+,22-;/m1./s1
Standard InCHIKey:	JTZQCHFUGHIPDF-RYVBEKKQSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5281

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	129
0.1-0.2	655
0.2-0.3	3107
0.3-0.4	8691
0.4-0.5	7904
0.5-0.6	5147
0.6-0.7	3874
0.7-0.8	1249
0.8-0.85	100
0.85-0.9	31
0.9-0.95	3
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	0.9101	NPC204341
High Similarity	0.9	NPC152897
High Similarity	0.9	NPC66429
High Similarity	0.8913	NPC155676
High Similarity	0.8837	NPC83569
High Similarity	0.8837	NPC69279
High Similarity	0.8804	NPC171395
High Similarity	0.8804	NPC263347
High Similarity	0.8778	NPC46281
High Similarity	0.8721	NPC193347

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5281 OpenBabel08211706322D 28 30 0 0 1 0 0 0 0 0999 V2000 5.6391 -4.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 -2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -6.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 -6.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 -5.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 -3.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 -4.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -2.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4817 -4.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -3.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -3.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 -6.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 -6.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3245 -6.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 -5.3203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7963 -4.8334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1103 -4.8339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3932 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 -5.3199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1100 -3.8611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2669 -3.3747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1924 -6.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -0.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4247 -2.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 -0.8775 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 15 23 2 0 0 0 0 16 4 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 6 0 0 0 18 21 1 6 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 1 1 6 0 0 0 21 22 1 1 0 0 0 22 12 1 1 0 0 0 22 26 1 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 25 -1 27 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.21
ALogP	0.365
MLogP	3.44
XLogP	2.928
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	77.43
RO5 Violation	0