NPASS drugs

Drug Information

Drug ID:	NPD4697
Drug Name:	Aldosterone
Molecular Formula:	C21H28O5
Canonical SMILES:	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C=O)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	"InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1"
Standard InCHIKey:	PQSUYGKTWSAVDQ-ZVIOFETBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4697

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	68194
0.1-0.2	132252
0.2-0.3	10823
0.3-0.4	316
0.4-0.5	113
0.5-0.6	10
0.6-0.7	14
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	4

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
High Similarity	1.0	NPC192428
High Similarity	1.0	NPC327128
High Similarity	1.0	NPC298677
High Similarity	1.0	NPC608395
Intermediate Similarity	0.7818	NPC185936
Intermediate Similarity	0.7818	NPC168027
Intermediate Similarity	0.7818	NPC611230
Intermediate Similarity	0.7679	NPC320814
Remote Similarity	0.6964	NPC328539
Remote Similarity	0.6949	NPC326774
Remote Similarity	0.6452	NPC325611
Remote Similarity	0.6207	NPC257176
Remote Similarity	0.6207	NPC607162
Remote Similarity	0.6129	NPC18509
Remote Similarity	0.6129	NPC131756
Remote Similarity	0.6129	NPC319582
Remote Similarity	0.6129	NPC599892
Remote Similarity	0.6129	NPC607205
Remote Similarity	0.6102	NPC122242
Remote Similarity	0.6102	NPC237712
Remote Similarity	0.6102	NPC605366
Remote Similarity	0.6032	NPC327665
Remote Similarity	0.5902	NPC176961
Remote Similarity	0.5902	NPC325154
Remote Similarity	0.5902	NPC209240
Remote Similarity	0.5522	NPC572844
Remote Similarity	0.5484	NPC326288
Remote Similarity	0.5161	NPC535852
Remote Similarity	0.5139	NPC323031
Remote Similarity	0.5079	NPC244335
Remote Similarity	0.5079	NPC190052
Remote Similarity	0.5079	NPC500603

Drug Structure

NPD4697 OpenBabel08211705262D 28 31 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 1.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 3.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 2.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5339 0.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3789 1.9489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8450 1.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3795 2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 0.4874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5342 1.4615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2511 4.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6442 2.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 -1.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 3.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 4.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 2.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 20 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 20 1 0 0 0 0 13 24 2 0 0 0 0 14 3 1 1 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 6 0 0 0 16 18 1 0 0 0 0 16 21 1 6 0 0 0 17 19 1 0 0 0 0 17 25 1 6 0 0 0 18 26 2 0 0 0 0 19 20 1 6 0 0 0 20 1 1 6 0 0 0 21 11 1 6 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001344
DrugBank	DB04630
ChEMBL	CHEMBL273453
IUPHAR/BPS
PharmaGKB	PA164924487
KEGG Drug
PubChem CID	5839
ChEBI	27584
CAS Number	52-39-1

Drug Properties

Molecular Weight	360.19
ALogP	-1.3555
MLogP	3.22
XLogP	0.257
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	91.67
RO5 Violation	0