NPASS drugs

Drug Information

Drug ID:	NPD5693
Drug Name:	Nestorone transdermal spray, Acrux
Molecular Formula:	C23H30O4
Canonical SMILES:	CC(=O)O[C@]1(C(=O)C)C(=C)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
Standard InCHI:	InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1
Standard InCHIKey:	CKFBRGLGTWAVLG-GOMYTPFNSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5693

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	158
0.1-0.2	964
0.2-0.3	3442
0.3-0.4	9033
0.4-0.5	7402
0.5-0.6	4732
0.6-0.7	3931
0.7-0.8	1186
0.8-0.85	38
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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	0.9535	NPC305039
High Similarity	0.8636	NPC323765
High Similarity	0.8539	NPC195640
High Similarity	0.8523	NPC144258
Intermediate Similarity	0.8444	NPC136948
Intermediate Similarity	0.8404	NPC171395
Intermediate Similarity	0.8333	NPC472863
Intermediate Similarity	0.8333	NPC176845
Intermediate Similarity	0.8295	NPC193347
Intermediate Similarity	0.8265	NPC271266
Intermediate Similarity	0.8265	NPC308351
Intermediate Similarity	0.8261	NPC262043
Intermediate Similarity	0.8261	NPC326627
Intermediate Similarity	0.8261	NPC285982
Intermediate Similarity	0.8261	NPC310010
Intermediate Similarity	0.8222	NPC189311
Intermediate Similarity	0.8152	NPC28227
Intermediate Similarity	0.8152	NPC472302
Intermediate Similarity	0.814	NPC472300
Intermediate Similarity	0.8125	NPC322063
Intermediate Similarity	0.8119	NPC475294
Intermediate Similarity	0.8119	NPC44063
Intermediate Similarity	0.8105	NPC472223
Intermediate Similarity	0.8105	NPC472224
Intermediate Similarity	0.809	NPC327969
Intermediate Similarity	0.809	NPC321289
Intermediate Similarity	0.809	NPC320514
Intermediate Similarity	0.809	NPC100297
Intermediate Similarity	0.8077	NPC475524
Intermediate Similarity	0.8077	NPC100267
Intermediate Similarity	0.8065	NPC177141
Intermediate Similarity	0.8041	NPC151488
Intermediate Similarity	0.8039	NPC472825
Intermediate Similarity	0.8022	NPC470223
Intermediate Similarity	0.8022	NPC29447
Intermediate Similarity	0.8021	NPC33473
Intermediate Similarity	0.802	NPC470267
Intermediate Similarity	0.8	NPC470046
Intermediate Similarity	0.8	NPC470047
Intermediate Similarity	0.8	NPC477852
Intermediate Similarity	0.8	NPC233118
Intermediate Similarity	0.8	NPC170862
Intermediate Similarity	0.798	NPC310981
Intermediate Similarity	0.798	NPC474327
Intermediate Similarity	0.7978	NPC147066
Intermediate Similarity	0.7978	NPC477372
Intermediate Similarity	0.7961	NPC2766
Intermediate Similarity	0.7935	NPC470051
Intermediate Similarity	0.7935	NPC470050
Intermediate Similarity	0.7921	NPC235889
Intermediate Similarity	0.7917	NPC294266
Intermediate Similarity	0.7912	NPC237712
Intermediate Similarity	0.7912	NPC474359
Intermediate Similarity	0.7912	NPC320801
Intermediate Similarity	0.7905	NPC221144
Intermediate Similarity	0.79	NPC22388
Intermediate Similarity	0.7895	NPC154101
Intermediate Similarity	0.7895	NPC204341
Intermediate Similarity	0.7895	NPC218301
Intermediate Similarity	0.7889	NPC240302
Intermediate Similarity	0.7889	NPC200513
Intermediate Similarity	0.7872	NPC173042
Intermediate Similarity	0.7872	NPC474570
Intermediate Similarity	0.7872	NPC476733
Intermediate Similarity	0.7872	NPC5509
Intermediate Similarity	0.7872	NPC215029
Intermediate Similarity	0.7865	NPC47747
Intermediate Similarity	0.7864	NPC470269
Intermediate Similarity	0.7857	NPC475894
Intermediate Similarity	0.7857	NPC107243
Intermediate Similarity	0.7857	NPC476253
Intermediate Similarity	0.7857	NPC57416
Intermediate Similarity	0.7857	NPC69385
Intermediate Similarity	0.785	NPC148458
Intermediate Similarity	0.7849	NPC477228
Intermediate Similarity	0.7843	NPC181265
Intermediate Similarity	0.7835	NPC470978
Intermediate Similarity	0.7835	NPC295347
Intermediate Similarity	0.7835	NPC469599
Intermediate Similarity	0.7835	NPC470974
Intermediate Similarity	0.7826	NPC137493
Intermediate Similarity	0.7826	NPC474680
Intermediate Similarity	0.7822	NPC470954
Intermediate Similarity	0.7812	NPC472225
Intermediate Similarity	0.7812	NPC472226
Intermediate Similarity	0.7812	NPC472871
Intermediate Similarity	0.781	NPC43775
Intermediate Similarity	0.7802	NPC105803
Intermediate Similarity	0.7802	NPC470015
Intermediate Similarity	0.7802	NPC477373
Intermediate Similarity	0.7802	NPC271784
Intermediate Similarity	0.7802	NPC168188
Intermediate Similarity	0.7802	NPC193198
Intermediate Similarity	0.78	NPC99411
Intermediate Similarity	0.7789	NPC273199
Intermediate Similarity	0.7789	NPC212679
Intermediate Similarity	0.7789	NPC476437
Intermediate Similarity	0.7789	NPC472866
Intermediate Similarity	0.7789	NPC220454
Intermediate Similarity	0.7789	NPC469595
Intermediate Similarity	0.7789	NPC8062
Intermediate Similarity	0.7789	NPC476369
Intermediate Similarity	0.7778	NPC38350
Intermediate Similarity	0.7778	NPC252295
Intermediate Similarity	0.7778	NPC222011
Intermediate Similarity	0.7778	NPC201912
Intermediate Similarity	0.7778	NPC271387
Intermediate Similarity	0.7778	NPC153792
Intermediate Similarity	0.7778	NPC278459
Intermediate Similarity	0.7778	NPC239273
Intermediate Similarity	0.7778	NPC98868
Intermediate Similarity	0.7767	NPC471601
Intermediate Similarity	0.7766	NPC226863
Intermediate Similarity	0.7766	NPC117122
Intermediate Similarity	0.7766	NPC472870
Intermediate Similarity	0.7755	NPC111684
Intermediate Similarity	0.7755	NPC58052
Intermediate Similarity	0.7753	NPC477371
Intermediate Similarity	0.7753	NPC192329
Intermediate Similarity	0.7745	NPC472868
Intermediate Similarity	0.7742	NPC472505
Intermediate Similarity	0.7742	NPC264127
Intermediate Similarity	0.7742	NPC220478
Intermediate Similarity	0.7742	NPC327115
Intermediate Similarity	0.7742	NPC472869
Intermediate Similarity	0.7742	NPC286153
Intermediate Similarity	0.7736	NPC147180
Intermediate Similarity	0.7736	NPC264634
Intermediate Similarity	0.7732	NPC476415
Intermediate Similarity	0.7732	NPC84893
Intermediate Similarity	0.7727	NPC165711
Intermediate Similarity	0.7717	NPC164577
Intermediate Similarity	0.7717	NPC161423
Intermediate Similarity	0.7717	NPC227064
Intermediate Similarity	0.7717	NPC321187
Intermediate Similarity	0.7717	NPC475100
Intermediate Similarity	0.7717	NPC329043
Intermediate Similarity	0.7717	NPC100391
Intermediate Similarity	0.7717	NPC58841
Intermediate Similarity	0.7708	NPC190442
Intermediate Similarity	0.7708	NPC289479
Intermediate Similarity	0.7706	NPC311554
Intermediate Similarity	0.7706	NPC257457
Intermediate Similarity	0.7692	NPC260956
Intermediate Similarity	0.7692	NPC61411
Intermediate Similarity	0.7692	NPC133391
Intermediate Similarity	0.7692	NPC186276
Intermediate Similarity	0.7684	NPC473039
Intermediate Similarity	0.7684	NPC477943
Intermediate Similarity	0.7684	NPC76879
Intermediate Similarity	0.7684	NPC280833
Intermediate Similarity	0.7684	NPC284561
Intermediate Similarity	0.7677	NPC110937
Intermediate Similarity	0.7677	NPC208094
Intermediate Similarity	0.7677	NPC18509
Intermediate Similarity	0.7677	NPC38530
Intermediate Similarity	0.7677	NPC253826
Intermediate Similarity	0.7677	NPC84335
Intermediate Similarity	0.767	NPC196528
Intermediate Similarity	0.767	NPC60681
Intermediate Similarity	0.767	NPC127790
Intermediate Similarity	0.767	NPC475571
Intermediate Similarity	0.7667	NPC474956
Intermediate Similarity	0.766	NPC75315
Intermediate Similarity	0.766	NPC96496
Intermediate Similarity	0.766	NPC163016
Intermediate Similarity	0.766	NPC30421
Intermediate Similarity	0.766	NPC128644
Intermediate Similarity	0.766	NPC317590
Intermediate Similarity	0.7653	NPC280877
Intermediate Similarity	0.7653	NPC293052
Intermediate Similarity	0.7653	NPC127197
Intermediate Similarity	0.7653	NPC281134
Intermediate Similarity	0.7647	NPC307176
Intermediate Similarity	0.7647	NPC112009
Intermediate Similarity	0.7647	NPC180204
Intermediate Similarity	0.7647	NPC36321
Intermediate Similarity	0.7642	NPC118860
Intermediate Similarity	0.7642	NPC214797
Intermediate Similarity	0.7642	NPC231589
Intermediate Similarity	0.764	NPC469996
Intermediate Similarity	0.764	NPC63445
Intermediate Similarity	0.764	NPC222210
Intermediate Similarity	0.764	NPC470052
Intermediate Similarity	0.7634	NPC241512
Intermediate Similarity	0.7634	NPC133652
Intermediate Similarity	0.7634	NPC269638
Intermediate Similarity	0.7634	NPC470048
Intermediate Similarity	0.7634	NPC311702
Intermediate Similarity	0.7634	NPC65661
Intermediate Similarity	0.7634	NPC94531
Intermediate Similarity	0.7634	NPC6185
Intermediate Similarity	0.7634	NPC123319
Intermediate Similarity	0.7629	NPC109414
Intermediate Similarity	0.7629	NPC476598
Intermediate Similarity	0.7629	NPC229976
Intermediate Similarity	0.7629	NPC475700
Intermediate Similarity	0.7629	NPC243866
Intermediate Similarity	0.7629	NPC472303
Intermediate Similarity	0.7629	NPC476597

Drug Structure

NPD5693 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 -1.6615 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 -3.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 -2.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 -1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 -1.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 -3.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 1.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 -2.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -2.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 -1.8839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4498 -1.4128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6335 -1.8844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8169 -1.4133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8166 -0.4711 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 -0.7003 1.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 2.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -3.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 0.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 17 26 2 0 0 0 0 18 8 1 1 0 0 0 18 19 1 0 0 0 0 19 9 1 6 0 0 0 19 20 1 0 0 0 0 20 7 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 1 0 0 0 23 14 1 6 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011230
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	370.21
ALogP	0.6326
MLogP	3.55
XLogP	3.109
HDA	4
HBD	0
Rotatable Bonds	6
TPSA	60.44
RO5 Violation	0