NPASS drugs

Drug Information

Drug ID:	NPD5284
Drug Name:	Canrenoate
Molecular Formula:	C22H30O4
Canonical SMILES:	OC(=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
Standard InCHI:	InChI=1S/C22H30O4/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)/t16-,17+,18+,20+,21+,22-/m1/s1
Standard InCHIKey:	PBKZPPIHUVSDNM-WNHSNXHDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5284

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

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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

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Drug Structure

NPD5284 OpenBabel08211706322D 28 31 0 0 1 0 0 0 0 0999 V2000 3.3753 -0.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 -3.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -2.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -1.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 1.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 -3.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 -2.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 -1.9474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5317 -1.4601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8442 -1.4606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1273 2.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 -1.9470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8439 -0.4869 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 5.9301 -3.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 2.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 2.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 0.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 3.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 0.1853 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 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09015
ChEMBL	CHEMBL1616951
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	50156
CAS Number	4138-96-9

Drug Properties

Molecular Weight	358.21
ALogP	1.0428
MLogP	3.44
XLogP	3.409
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	74.6
RO5 Violation	0