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

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
Intermediate Similarity	0.8404	NPC322063
Intermediate Similarity	0.8387	NPC472223
Intermediate Similarity	0.8387	NPC472224
Intermediate Similarity	0.837	NPC204341
Intermediate Similarity	0.8352	NPC473039
Intermediate Similarity	0.8295	NPC69279
Intermediate Similarity	0.8295	NPC83569
Intermediate Similarity	0.8202	NPC100391
Intermediate Similarity	0.8182	NPC193347
Intermediate Similarity	0.8182	NPC100297
Intermediate Similarity	0.8182	NPC321289
Intermediate Similarity	0.8182	NPC327969
Intermediate Similarity	0.8172	NPC150383
Intermediate Similarity	0.8132	NPC136548
Intermediate Similarity	0.8111	NPC29447
Intermediate Similarity	0.809	NPC477852
Intermediate Similarity	0.8085	NPC152897
Intermediate Similarity	0.8085	NPC66429
Intermediate Similarity	0.8068	NPC477372
Intermediate Similarity	0.8068	NPC201912
Intermediate Similarity	0.8068	NPC38350
Intermediate Similarity	0.8068	NPC474955
Intermediate Similarity	0.8061	NPC99411
Intermediate Similarity	0.8043	NPC472220
Intermediate Similarity	0.8043	NPC97884
Intermediate Similarity	0.8023	NPC472300
Intermediate Similarity	0.8021	NPC155676
Intermediate Similarity	0.8	NPC164835
Intermediate Similarity	0.8	NPC294266
Intermediate Similarity	0.8	NPC228669
Intermediate Similarity	0.8	NPC320801
Intermediate Similarity	0.8	NPC144258
Intermediate Similarity	0.7979	NPC218301
Intermediate Similarity	0.7978	NPC476458
Intermediate Similarity	0.7978	NPC258153
Intermediate Similarity	0.7978	NPC240302
Intermediate Similarity	0.7978	NPC320514
Intermediate Similarity	0.7978	NPC260956
Intermediate Similarity	0.7957	NPC285982
Intermediate Similarity	0.7957	NPC262043
Intermediate Similarity	0.7938	NPC475894
Intermediate Similarity	0.7935	NPC167877
Intermediate Similarity	0.7935	NPC136948
Intermediate Similarity	0.7931	NPC469996
Intermediate Similarity	0.7931	NPC4827
Intermediate Similarity	0.7917	NPC263347
Intermediate Similarity	0.7907	NPC899
Intermediate Similarity	0.79	NPC36321
Intermediate Similarity	0.7889	NPC470015
Intermediate Similarity	0.7889	NPC469561
Intermediate Similarity	0.7889	NPC271784
Intermediate Similarity	0.7889	NPC168188
Intermediate Similarity	0.7872	NPC212679
Intermediate Similarity	0.7872	NPC220454
Intermediate Similarity	0.7872	NPC46281
Intermediate Similarity	0.7872	NPC469595
Intermediate Similarity	0.7872	NPC469372
Intermediate Similarity	0.7872	NPC474842
Intermediate Similarity	0.7872	NPC475965
Intermediate Similarity	0.7865	NPC475665
Intermediate Similarity	0.7865	NPC147066
Intermediate Similarity	0.7857	NPC477813
Intermediate Similarity	0.7857	NPC153792
Intermediate Similarity	0.7857	NPC235464
Intermediate Similarity	0.7857	NPC166745
Intermediate Similarity	0.7857	NPC271387
Intermediate Similarity	0.7849	NPC320665
Intermediate Similarity	0.7841	NPC118987
Intermediate Similarity	0.7841	NPC477371
Intermediate Similarity	0.7826	NPC264127
Intermediate Similarity	0.7826	NPC6247
Intermediate Similarity	0.7789	NPC19114
Intermediate Similarity	0.7789	NPC154101
Intermediate Similarity	0.7778	NPC133391
Intermediate Similarity	0.7766	NPC54689
Intermediate Similarity	0.7755	NPC107243
Intermediate Similarity	0.7755	NPC292133
Intermediate Similarity	0.7755	NPC57416
Intermediate Similarity	0.7755	NPC187159
Intermediate Similarity	0.7753	NPC170038
Intermediate Similarity	0.7745	NPC469874
Intermediate Similarity	0.7742	NPC30421
Intermediate Similarity	0.7742	NPC181327
Intermediate Similarity	0.7732	NPC162001
Intermediate Similarity	0.7732	NPC222845
Intermediate Similarity	0.7732	NPC469599
Intermediate Similarity	0.7732	NPC45324
Intermediate Similarity	0.7717	NPC470048
Intermediate Similarity	0.7717	NPC311702
Intermediate Similarity	0.7717	NPC123319
Intermediate Similarity	0.7717	NPC94531
Intermediate Similarity	0.7717	NPC11711
Intermediate Similarity	0.7708	NPC250575
Intermediate Similarity	0.7708	NPC243866
Intermediate Similarity	0.7708	NPC470224
Intermediate Similarity	0.7701	NPC41017
Intermediate Similarity	0.7701	NPC309399
Intermediate Similarity	0.7692	NPC477373
Intermediate Similarity	0.7692	NPC310470
Intermediate Similarity	0.7684	NPC129913
Intermediate Similarity	0.7684	NPC123854
Intermediate Similarity	0.7677	NPC176845
Intermediate Similarity	0.7677	NPC186810
Intermediate Similarity	0.7677	NPC471582
Intermediate Similarity	0.7674	NPC306928
Intermediate Similarity	0.767	NPC220974
Intermediate Similarity	0.7667	NPC232625
Intermediate Similarity	0.766	NPC247406
Intermediate Similarity	0.766	NPC472302
Intermediate Similarity	0.766	NPC72397
Intermediate Similarity	0.766	NPC215831
Intermediate Similarity	0.766	NPC48866
Intermediate Similarity	0.766	NPC226863
Intermediate Similarity	0.766	NPC294480
Intermediate Similarity	0.7653	NPC111684
Intermediate Similarity	0.7653	NPC58052
Intermediate Similarity	0.7647	NPC255309
Intermediate Similarity	0.764	NPC196827
Intermediate Similarity	0.764	NPC274996
Intermediate Similarity	0.7634	NPC470050
Intermediate Similarity	0.7634	NPC470051
Intermediate Similarity	0.7629	NPC473280
Intermediate Similarity	0.7629	NPC477130
Intermediate Similarity	0.7629	NPC477129
Intermediate Similarity	0.7629	NPC471078
Intermediate Similarity	0.7629	NPC473431
Intermediate Similarity	0.7629	NPC473435
Intermediate Similarity	0.7629	NPC7165
Intermediate Similarity	0.7624	NPC271266
Intermediate Similarity	0.7624	NPC22388
Intermediate Similarity	0.7624	NPC308351
Intermediate Similarity	0.7614	NPC165711
Intermediate Similarity	0.7609	NPC109512
Intermediate Similarity	0.7609	NPC472480
Intermediate Similarity	0.7609	NPC139566
Intermediate Similarity	0.7609	NPC329043
Intermediate Similarity	0.7609	NPC321187
Intermediate Similarity	0.7609	NPC58841
Intermediate Similarity	0.7609	NPC209882
Intermediate Similarity	0.7609	NPC87552
Intermediate Similarity	0.7609	NPC161423
Intermediate Similarity	0.7609	NPC473246
Intermediate Similarity	0.7609	NPC227064
Intermediate Similarity	0.7604	NPC45269
Intermediate Similarity	0.7604	NPC190442
Intermediate Similarity	0.7604	NPC474018
Intermediate Similarity	0.7604	NPC473986
Intermediate Similarity	0.7582	NPC296367
Intermediate Similarity	0.7582	NPC186276
Intermediate Similarity	0.7579	NPC326627
Intermediate Similarity	0.7579	NPC476733
Intermediate Similarity	0.7579	NPC474570
Intermediate Similarity	0.7579	NPC102414
Intermediate Similarity	0.7579	NPC215029
Intermediate Similarity	0.7579	NPC310010
Intermediate Similarity	0.7579	NPC73995
Intermediate Similarity	0.7579	NPC477943
Intermediate Similarity	0.7579	NPC77168
Intermediate Similarity	0.7579	NPC36668
Intermediate Similarity	0.7579	NPC84271
Intermediate Similarity	0.7579	NPC118011
Intermediate Similarity	0.7579	NPC284561
Intermediate Similarity	0.7576	NPC476253
Intermediate Similarity	0.7576	NPC151488
Intermediate Similarity	0.7573	NPC96377
Intermediate Similarity	0.7558	NPC470044
Intermediate Similarity	0.7558	NPC470045
Intermediate Similarity	0.7556	NPC26139
Intermediate Similarity	0.7556	NPC474956
Intermediate Similarity	0.7553	NPC312215
Intermediate Similarity	0.7551	NPC20546
Intermediate Similarity	0.7551	NPC184848
Intermediate Similarity	0.7551	NPC69548
Intermediate Similarity	0.7549	NPC236390
Intermediate Similarity	0.7549	NPC470954
Intermediate Similarity	0.7549	NPC140723
Intermediate Similarity	0.7529	NPC307176
Intermediate Similarity	0.7528	NPC189485
Intermediate Similarity	0.7528	NPC35574
Intermediate Similarity	0.7528	NPC74410
Intermediate Similarity	0.7527	NPC474537
Intermediate Similarity	0.7527	NPC474218
Intermediate Similarity	0.7527	NPC473038
Intermediate Similarity	0.7527	NPC189311
Intermediate Similarity	0.7526	NPC134826
Intermediate Similarity	0.7526	NPC25750
Intermediate Similarity	0.7526	NPC475700
Intermediate Similarity	0.7526	NPC1108
Intermediate Similarity	0.7526	NPC229976
Intermediate Similarity	0.7526	NPC233118

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