NPASS drugs

Drug Information

Drug ID:	NPD5207
Drug Name:	Canrenone
Molecular Formula:	C22H28O3
Canonical SMILES:	O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C
Standard InCHI:	"InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1"
Standard InCHIKey:	UJVLDDZCTMKXJK-WNHSNXHDSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5207

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	85886
0.1-0.2	120750
0.2-0.3	4821
0.3-0.4	252
0.4-0.5	19
0.5-0.6	10
0.6-0.7	0
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	0.5593	NPC266021
Remote Similarity	0.5517	NPC248176
Remote Similarity	0.5517	NPC502700
Remote Similarity	0.5517	NPC592653
Remote Similarity	0.5333	NPC216738
Remote Similarity	0.5246	NPC121270
Remote Similarity	0.5161	NPC219379
Remote Similarity	0.5156	NPC135731
Remote Similarity	0.5156	NPC548726
Remote Similarity	0.5079	NPC34664

Drug Structure

NPD5207 OpenBabel08211706322D 25 29 0 0 1 0 0 0 0 0999 V2000 2.8819 1.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 -0.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8819 0.7556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0159 -0.7444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 1.2556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1499 -0.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3460 2.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 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 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 12 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 11 1 6 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.2
ALogP	1.6518
MLogP	3.55
XLogP	4.229
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	43.37
RO5 Violation	0