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 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4697

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	135
0.1-0.2	821
0.2-0.3	3350
0.3-0.4	7640
0.4-0.5	8584
0.5-0.6	4528
0.6-0.7	3692
0.7-0.8	1828
0.8-0.85	254
0.85-0.9	52
0.9-0.95	3
0.95-1	3

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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC192428
High Similarity	0.9551	NPC168027
High Similarity	0.9551	NPC185936
High Similarity	0.9213	NPC328539
High Similarity	0.9043	NPC18509
High Similarity	0.9011	NPC183283
High Similarity	0.8925	NPC245972
High Similarity	0.8925	NPC196485
High Similarity	0.8901	NPC86319
High Similarity	0.8901	NPC275740
High Similarity	0.8854	NPC144956
High Similarity	0.8804	NPC191684
High Similarity	0.8791	NPC131470
High Similarity	0.8791	NPC143767
High Similarity	0.8778	NPC327115
High Similarity	0.8764	NPC237712
High Similarity	0.8737	NPC305483
High Similarity	0.8737	NPC328162
High Similarity	0.8737	NPC5532
High Similarity	0.8737	NPC61369
High Similarity	0.8737	NPC469545
High Similarity	0.8737	NPC96859
High Similarity	0.871	NPC99380
High Similarity	0.8696	NPC31985
High Similarity	0.8696	NPC1015
High Similarity	0.8696	NPC474245
High Similarity	0.8696	NPC477943
High Similarity	0.8696	NPC119416
High Similarity	0.8681	NPC475740
High Similarity	0.8667	NPC470574
High Similarity	0.8617	NPC475255
High Similarity	0.8617	NPC12722
High Similarity	0.8617	NPC69454
High Similarity	0.8602	NPC129913
High Similarity	0.8587	NPC471722
High Similarity	0.8571	NPC94755
High Similarity	0.8571	NPC51014
High Similarity	0.8571	NPC474732
High Similarity	0.8571	NPC72133
High Similarity	0.8571	NPC31564
High Similarity	0.8571	NPC20688
High Similarity	0.8571	NPC474733
High Similarity	0.8571	NPC474778
High Similarity	0.8571	NPC145879
High Similarity	0.8557	NPC114274
High Similarity	0.8556	NPC214043
High Similarity	0.8556	NPC470812
High Similarity	0.8556	NPC85774
High Similarity	0.8542	NPC249954
High Similarity	0.8542	NPC49371
High Similarity	0.8526	NPC111015
High Similarity	0.8526	NPC166906
High Similarity	0.8511	NPC473998
High Similarity	0.8511	NPC63748
High Similarity	0.8511	NPC272746
High Similarity	0.8511	NPC86266
High Similarity	0.8511	NPC212301
High Similarity	0.8511	NPC110657
Intermediate Similarity	0.8495	NPC473999
Intermediate Similarity	0.8495	NPC326627
Intermediate Similarity	0.8495	NPC186688
Intermediate Similarity	0.8495	NPC309603
Intermediate Similarity	0.8495	NPC310010
Intermediate Similarity	0.8485	NPC477915
Intermediate Similarity	0.8478	NPC58063
Intermediate Similarity	0.8469	NPC15390
Intermediate Similarity	0.8469	NPC157787
Intermediate Similarity	0.8469	NPC88198
Intermediate Similarity	0.8462	NPC469948
Intermediate Similarity	0.8454	NPC43747
Intermediate Similarity	0.8438	NPC259286
Intermediate Similarity	0.8438	NPC317586
Intermediate Similarity	0.8438	NPC280725
Intermediate Similarity	0.8438	NPC473170
Intermediate Similarity	0.8438	NPC255809
Intermediate Similarity	0.8438	NPC470016
Intermediate Similarity	0.8438	NPC271195
Intermediate Similarity	0.8431	NPC295244
Intermediate Similarity	0.8421	NPC233118
Intermediate Similarity	0.8421	NPC472930
Intermediate Similarity	0.8421	NPC170220
Intermediate Similarity	0.8421	NPC141497
Intermediate Similarity	0.8421	NPC107674
Intermediate Similarity	0.8404	NPC48010
Intermediate Similarity	0.8404	NPC85173
Intermediate Similarity	0.8404	NPC126993
Intermediate Similarity	0.84	NPC311612
Intermediate Similarity	0.84	NPC191892
Intermediate Similarity	0.84	NPC249187
Intermediate Similarity	0.84	NPC247957
Intermediate Similarity	0.8387	NPC53911
Intermediate Similarity	0.8387	NPC474925
Intermediate Similarity	0.8387	NPC474677
Intermediate Similarity	0.837	NPC94666
Intermediate Similarity	0.837	NPC34190
Intermediate Similarity	0.8352	NPC473246
Intermediate Similarity	0.8352	NPC329043
Intermediate Similarity	0.8352	NPC58841
Intermediate Similarity	0.8352	NPC161423
Intermediate Similarity	0.8352	NPC227064
Intermediate Similarity	0.8352	NPC321187
Intermediate Similarity	0.8352	NPC146683
Intermediate Similarity	0.8352	NPC59453
Intermediate Similarity	0.8352	NPC221758
Intermediate Similarity	0.8351	NPC95565
Intermediate Similarity	0.835	NPC214644
Intermediate Similarity	0.8333	NPC8993
Intermediate Similarity	0.8333	NPC49670
Intermediate Similarity	0.8333	NPC44063
Intermediate Similarity	0.8333	NPC151519
Intermediate Similarity	0.8333	NPC185
Intermediate Similarity	0.8333	NPC292793
Intermediate Similarity	0.8333	NPC48362
Intermediate Similarity	0.8317	NPC72255
Intermediate Similarity	0.8317	NPC204833
Intermediate Similarity	0.8317	NPC209502
Intermediate Similarity	0.8317	NPC137657
Intermediate Similarity	0.8316	NPC19114
Intermediate Similarity	0.8316	NPC297265
Intermediate Similarity	0.8316	NPC475806
Intermediate Similarity	0.83	NPC87351
Intermediate Similarity	0.8298	NPC268406
Intermediate Similarity	0.8298	NPC76879
Intermediate Similarity	0.8298	NPC475921
Intermediate Similarity	0.8298	NPC474704
Intermediate Similarity	0.8298	NPC26959
Intermediate Similarity	0.8298	NPC32830
Intermediate Similarity	0.8283	NPC316964
Intermediate Similarity	0.8283	NPC154072
Intermediate Similarity	0.8283	NPC51370
Intermediate Similarity	0.8283	NPC474720
Intermediate Similarity	0.828	NPC142361
Intermediate Similarity	0.828	NPC136548
Intermediate Similarity	0.828	NPC153604
Intermediate Similarity	0.828	NPC141292
Intermediate Similarity	0.828	NPC474684
Intermediate Similarity	0.828	NPC174619
Intermediate Similarity	0.8265	NPC190554
Intermediate Similarity	0.8265	NPC108078
Intermediate Similarity	0.8261	NPC197823
Intermediate Similarity	0.8261	NPC474218
Intermediate Similarity	0.8242	NPC476082
Intermediate Similarity	0.8242	NPC278648
Intermediate Similarity	0.8242	NPC118800
Intermediate Similarity	0.8242	NPC64600
Intermediate Similarity	0.8235	NPC150531
Intermediate Similarity	0.8235	NPC202167
Intermediate Similarity	0.8235	NPC319077
Intermediate Similarity	0.8235	NPC296945
Intermediate Similarity	0.8235	NPC257353
Intermediate Similarity	0.8235	NPC97202
Intermediate Similarity	0.8235	NPC214264
Intermediate Similarity	0.8235	NPC49958
Intermediate Similarity	0.8235	NPC302607
Intermediate Similarity	0.8235	NPC149047
Intermediate Similarity	0.8235	NPC50692
Intermediate Similarity	0.8235	NPC260268
Intermediate Similarity	0.8235	NPC476027
Intermediate Similarity	0.8235	NPC152695
Intermediate Similarity	0.8235	NPC48733
Intermediate Similarity	0.8235	NPC85829
Intermediate Similarity	0.8235	NPC171137
Intermediate Similarity	0.8229	NPC59350
Intermediate Similarity	0.8229	NPC134826
Intermediate Similarity	0.8229	NPC470375
Intermediate Similarity	0.8229	NPC474807
Intermediate Similarity	0.8229	NPC477855
Intermediate Similarity	0.8229	NPC470376
Intermediate Similarity	0.8218	NPC282233
Intermediate Similarity	0.8218	NPC95585
Intermediate Similarity	0.8218	NPC70967
Intermediate Similarity	0.8218	NPC33973
Intermediate Similarity	0.82	NPC302537
Intermediate Similarity	0.82	NPC60947
Intermediate Similarity	0.82	NPC81530
Intermediate Similarity	0.82	NPC163372
Intermediate Similarity	0.8191	NPC472739
Intermediate Similarity	0.8191	NPC471724
Intermediate Similarity	0.8191	NPC193360
Intermediate Similarity	0.8191	NPC310752
Intermediate Similarity	0.8191	NPC473229
Intermediate Similarity	0.8191	NPC292491
Intermediate Similarity	0.8191	NPC158778
Intermediate Similarity	0.8191	NPC206060
Intermediate Similarity	0.8191	NPC472802
Intermediate Similarity	0.8182	NPC194196
Intermediate Similarity	0.8182	NPC147954
Intermediate Similarity	0.8182	NPC103051
Intermediate Similarity	0.8182	NPC191565
Intermediate Similarity	0.8173	NPC2766
Intermediate Similarity	0.8172	NPC222613
Intermediate Similarity	0.8172	NPC118648
Intermediate Similarity	0.8172	NPC475022
Intermediate Similarity	0.8163	NPC471463
Intermediate Similarity	0.8163	NPC117133
Intermediate Similarity	0.8163	NPC471039
Intermediate Similarity	0.8155	NPC472925
Intermediate Similarity	0.8155	NPC165873
Intermediate Similarity	0.8155	NPC83744
Intermediate Similarity	0.8155	NPC477916

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