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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5207

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	152
0.1-0.2	831
0.2-0.3	3379
0.3-0.4	10172
0.4-0.5	6723
0.5-0.6	5390
0.6-0.7	3367
0.7-0.8	834
0.8-0.85	36
0.85-0.9	5
0.9-0.95	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9	NPC56525
High Similarity	0.8652	NPC28227
High Similarity	0.8556	NPC173042
High Similarity	0.8556	NPC305039
High Similarity	0.8523	NPC323765
High Similarity	0.8523	NPC470223
Intermediate Similarity	0.8495	NPC171395
Intermediate Similarity	0.8478	NPC472226
Intermediate Similarity	0.8478	NPC472225
Intermediate Similarity	0.8427	NPC195640

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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
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.20
ALogP	1.6518
MLogP	3.55
XLogP	4.229
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	43.37
RO5 Violation	0