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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5284

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	64440
0.1-0.2	133490
0.2-0.3	13502
0.3-0.4	270
0.4-0.5	24
0.5-0.6	9
0.6-0.7	4
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	0.6349	NPC135731
Remote Similarity	0.6349	NPC548726
Remote Similarity	0.619	NPC86139
Remote Similarity	0.6032	NPC34664
Remote Similarity	0.5672	NPC218615
Remote Similarity	0.5625	NPC573704
Remote Similarity	0.5606	NPC65977
Remote Similarity	0.5312	NPC216738
Remote Similarity	0.5294	NPC571675
Remote Similarity	0.5238	NPC248176
Remote Similarity	0.5238	NPC502700
Remote Similarity	0.5238	NPC592653
Remote Similarity	0.5152	NPC219379

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	0
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