NPASS drugs

Drug Information

Drug ID:	NPD6001
Drug Name:	Drospirenone
Molecular Formula:	C24H30O3
Canonical SMILES:	O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C
Standard InCHI:	InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
Standard InCHIKey:	METQSPRSQINEEU-HXCATZOESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6001

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	161
0.1-0.2	1049
0.2-0.3	4183
0.3-0.4	10663
0.4-0.5	5781
0.5-0.6	4700
0.6-0.7	3553
0.7-0.8	782
0.8-0.85	17
0.85-0.9	1
0.9-0.95	0
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	0.8571	NPC28227
Intermediate Similarity	0.8478	NPC305039
Intermediate Similarity	0.8444	NPC323765
Intermediate Similarity	0.8444	NPC470223
Intermediate Similarity	0.8352	NPC195640
Intermediate Similarity	0.8316	NPC472223
Intermediate Similarity	0.8316	NPC472224
Intermediate Similarity	0.8315	NPC476458
Intermediate Similarity	0.8315	NPC258153
Intermediate Similarity	0.82	NPC36321
Intermediate Similarity	0.8163	NPC252295
Intermediate Similarity	0.8144	NPC322063
Intermediate Similarity	0.8125	NPC294266
Intermediate Similarity	0.8111	NPC193347
Intermediate Similarity	0.8021	NPC472226
Intermediate Similarity	0.8021	NPC472225
Intermediate Similarity	0.8021	NPC470224
Intermediate Similarity	0.8	NPC475665
Intermediate Similarity	0.798	NPC176845
Intermediate Similarity	0.7961	NPC220974
Intermediate Similarity	0.7959	NPC307164
Intermediate Similarity	0.7955	NPC472300
Intermediate Similarity	0.7938	NPC56525
Intermediate Similarity	0.7935	NPC100391
Intermediate Similarity	0.7935	NPC144258
Intermediate Similarity	0.7921	NPC22388
Intermediate Similarity	0.7912	NPC320514
Intermediate Similarity	0.7912	NPC100297
Intermediate Similarity	0.79	NPC470906
Intermediate Similarity	0.7895	NPC173042
Intermediate Similarity	0.7895	NPC473039
Intermediate Similarity	0.7879	NPC292133
Intermediate Similarity	0.7879	NPC475894
Intermediate Similarity	0.7879	NPC151488
Intermediate Similarity	0.7872	NPC136948
Intermediate Similarity	0.7872	NPC30421
Intermediate Similarity	0.7849	NPC29447
Intermediate Similarity	0.7843	NPC140723
Intermediate Similarity	0.7826	NPC477852
Intermediate Similarity	0.7802	NPC477372
Intermediate Similarity	0.7802	NPC147066
Intermediate Similarity	0.78	NPC271387
Intermediate Similarity	0.78	NPC153792
Intermediate Similarity	0.7789	NPC474845
Intermediate Similarity	0.7778	NPC118987
Intermediate Similarity	0.7767	NPC472228
Intermediate Similarity	0.7767	NPC472227
Intermediate Similarity	0.7767	NPC164835
Intermediate Similarity	0.7767	NPC228669
Intermediate Similarity	0.7745	NPC308351
Intermediate Similarity	0.7745	NPC271266
Intermediate Similarity	0.7732	NPC154101
Intermediate Similarity	0.7732	NPC49420
Intermediate Similarity	0.7732	NPC150383
Intermediate Similarity	0.7732	NPC218301
Intermediate Similarity	0.7723	NPC476303
Intermediate Similarity	0.7717	NPC240302
Intermediate Similarity	0.7717	NPC321289
Intermediate Similarity	0.7717	NPC327969
Intermediate Similarity	0.7708	NPC285982
Intermediate Similarity	0.7708	NPC262043
Intermediate Similarity	0.77	NPC187159
Intermediate Similarity	0.77	NPC23680
Intermediate Similarity	0.77	NPC226986
Intermediate Similarity	0.7692	NPC170038
Intermediate Similarity	0.7684	NPC167877
Intermediate Similarity	0.7677	NPC469599
Intermediate Similarity	0.767	NPC176883
Intermediate Similarity	0.7653	NPC470375
Intermediate Similarity	0.7653	NPC470376
Intermediate Similarity	0.7629	NPC474842
Intermediate Similarity	0.7629	NPC471896
Intermediate Similarity	0.7629	NPC478258
Intermediate Similarity	0.7629	NPC478257
Intermediate Similarity	0.7629	NPC475965
Intermediate Similarity	0.7629	NPC76286
Intermediate Similarity	0.7619	NPC44063
Intermediate Similarity	0.7609	NPC232625
Intermediate Similarity	0.7609	NPC201912
Intermediate Similarity	0.7609	NPC38350
Intermediate Similarity	0.7604	NPC215831
Intermediate Similarity	0.7604	NPC117122
Intermediate Similarity	0.7604	NPC48107
Intermediate Similarity	0.7596	NPC235889
Intermediate Similarity	0.7593	NPC71348
Intermediate Similarity	0.7582	NPC477371
Intermediate Similarity	0.7582	NPC158846
Intermediate Similarity	0.7579	NPC470051
Intermediate Similarity	0.7579	NPC264127
Intermediate Similarity	0.7579	NPC470050
Intermediate Similarity	0.7576	NPC159410
Intermediate Similarity	0.7576	NPC124207
Intermediate Similarity	0.7556	NPC165711
Intermediate Similarity	0.7553	NPC320801
Intermediate Similarity	0.7553	NPC329043
Intermediate Similarity	0.7553	NPC161423
Intermediate Similarity	0.7553	NPC227064
Intermediate Similarity	0.7553	NPC472480
Intermediate Similarity	0.7553	NPC58841
Intermediate Similarity	0.7553	NPC321187
Intermediate Similarity	0.7547	NPC470269
Intermediate Similarity	0.7545	NPC266728
Intermediate Similarity	0.7545	NPC49492
Intermediate Similarity	0.7527	NPC260956
Intermediate Similarity	0.7527	NPC133391
Intermediate Similarity	0.7526	NPC474679
Intermediate Similarity	0.7526	NPC73995
Intermediate Similarity	0.7526	NPC477943
Intermediate Similarity	0.7526	NPC326627
Intermediate Similarity	0.7526	NPC476733
Intermediate Similarity	0.7526	NPC310010
Intermediate Similarity	0.7526	NPC215029
Intermediate Similarity	0.7526	NPC474570
Intermediate Similarity	0.7525	NPC107243
Intermediate Similarity	0.7525	NPC57416
Intermediate Similarity	0.7524	NPC127790
Intermediate Similarity	0.7524	NPC470267
Intermediate Similarity	0.7524	NPC470309
Intermediate Similarity	0.7524	NPC469874
Intermediate Similarity	0.7524	NPC181265
Intermediate Similarity	0.7523	NPC52634
Intermediate Similarity	0.75	NPC474684
Intermediate Similarity	0.75	NPC476237
Intermediate Similarity	0.75	NPC43775
Intermediate Similarity	0.75	NPC474956
Intermediate Similarity	0.75	NPC36688
Intermediate Similarity	0.75	NPC84383
Intermediate Similarity	0.75	NPC184848
Intermediate Similarity	0.75	NPC69548
Intermediate Similarity	0.75	NPC171395
Intermediate Similarity	0.75	NPC33473
Intermediate Similarity	0.75	NPC142361
Intermediate Similarity	0.7477	NPC2766
Intermediate Similarity	0.7477	NPC258543
Intermediate Similarity	0.7477	NPC474901
Intermediate Similarity	0.7477	NPC241927
Intermediate Similarity	0.7477	NPC475941
Intermediate Similarity	0.7475	NPC107674
Intermediate Similarity	0.7475	NPC474185
Intermediate Similarity	0.7475	NPC79117
Intermediate Similarity	0.7475	NPC233118
Intermediate Similarity	0.7475	NPC170220
Intermediate Similarity	0.7475	NPC141497
Intermediate Similarity	0.7475	NPC477855
Intermediate Similarity	0.7475	NPC475700
Intermediate Similarity	0.7474	NPC474218
Intermediate Similarity	0.7473	NPC469996
Intermediate Similarity	0.7471	NPC307176
Intermediate Similarity	0.7451	NPC477813
Intermediate Similarity	0.7449	NPC175628
Intermediate Similarity	0.7449	NPC111585
Intermediate Similarity	0.7449	NPC148414
Intermediate Similarity	0.7449	NPC8062
Intermediate Similarity	0.7449	NPC152467
Intermediate Similarity	0.7447	NPC469561
Intermediate Similarity	0.7447	NPC271784
Intermediate Similarity	0.7447	NPC69279
Intermediate Similarity	0.7447	NPC168188
Intermediate Similarity	0.7447	NPC83569
Intermediate Similarity	0.7447	NPC477373
Intermediate Similarity	0.7447	NPC470015
Intermediate Similarity	0.7447	NPC139206
Intermediate Similarity	0.7444	NPC69408
Intermediate Similarity	0.7429	NPC189616
Intermediate Similarity	0.7429	NPC255309
Intermediate Similarity	0.7429	NPC471293
Intermediate Similarity	0.7426	NPC327788
Intermediate Similarity	0.7426	NPC111684
Intermediate Similarity	0.7426	NPC58052
Intermediate Similarity	0.7423	NPC472220
Intermediate Similarity	0.7423	NPC97884
Intermediate Similarity	0.7423	NPC328539
Intermediate Similarity	0.7423	NPC226863
Intermediate Similarity	0.7419	NPC278459
Intermediate Similarity	0.7419	NPC474955
Intermediate Similarity	0.7419	NPC471898
Intermediate Similarity	0.7416	NPC255021
Intermediate Similarity	0.7414	NPC15095
Intermediate Similarity	0.7411	NPC118638
Intermediate Similarity	0.74	NPC111015
Intermediate Similarity	0.74	NPC224410
Intermediate Similarity	0.74	NPC100257
Intermediate Similarity	0.74	NPC473431
Intermediate Similarity	0.74	NPC473280
Intermediate Similarity	0.74	NPC471078
Intermediate Similarity	0.74	NPC473435
Intermediate Similarity	0.7396	NPC186975
Intermediate Similarity	0.7396	NPC471042
Intermediate Similarity	0.7396	NPC470345
Intermediate Similarity	0.7391	NPC215843
Intermediate Similarity	0.7391	NPC471475
Intermediate Similarity	0.7387	NPC270958
Intermediate Similarity	0.7383	NPC61411
Intermediate Similarity	0.7383	NPC472825
Intermediate Similarity	0.7379	NPC154072
Intermediate Similarity	0.7379	NPC201406
Intermediate Similarity	0.7374	NPC204341
Intermediate Similarity	0.7374	NPC110657
Intermediate Similarity	0.7374	NPC212301
Intermediate Similarity	0.7374	NPC190442

Drug Structure

NPD6001 OpenBabel08211708292D 27 33 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 -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 1.2024 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 0.3364 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 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 2.6361 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 -4.6140 0.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7480 0.7444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8080 1.7226 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 -4.6140 -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 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 -2.8819 0.2444 0.0000 C 0 0 2 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 -3.7480 -1.2556 0.0000 C 0 0 1 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 2 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 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 11 18 1 0 0 0 0 12 25 2 0 0 0 0 13 10 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 10 1 6 0 0 0 14 20 1 0 0 0 0 15 11 1 6 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 6 0 0 0 17 22 1 0 0 0 0 18 24 1 6 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001206
DrugBank	DB01395
ChEMBL	CHEMBL1509
IUPHAR/BPS	2874
PharmaGKB	PA164749409
KEGG Drug	D03917
PubChem CID	68873
ChEBI	50838
CAS Number	67392-87-4

Drug Properties

Molecular Weight	366.22
ALogP	-0.2516
MLogP	3.77
XLogP	4.346
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	43.37
RO5 Violation	0