NPASS drugs

Drug Information

Drug ID:	NPD6051
Drug Name:	Ethynodiol Diacetate
Molecular Formula:	C24H32O4
Canonical SMILES:	C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@H]12)OC(=O)C)OC(=O)C
Standard InCHI:	InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1
Standard InCHIKey:	ONKUMRGIYFNPJW-KIEAKMPYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6051

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	145
0.1-0.2	916
0.2-0.3	3505
0.3-0.4	10924
0.4-0.5	5861
0.5-0.6	4914
0.6-0.7	3873
0.7-0.8	736
0.8-0.85	15
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	0.8736	NPC286153
Intermediate Similarity	0.8462	NPC177641
Intermediate Similarity	0.8444	NPC177141
Intermediate Similarity	0.8353	NPC153987
Intermediate Similarity	0.8353	NPC44083
Intermediate Similarity	0.8261	NPC234335
Intermediate Similarity	0.8242	NPC473647
Intermediate Similarity	0.8152	NPC273199
Intermediate Similarity	0.8132	NPC470613
Intermediate Similarity	0.8132	NPC473879
Intermediate Similarity	0.8132	NPC470612
Intermediate Similarity	0.8105	NPC322063
Intermediate Similarity	0.8021	NPC210337
Intermediate Similarity	0.8021	NPC231751
Intermediate Similarity	0.8	NPC474013
Intermediate Similarity	0.8	NPC281134
Intermediate Similarity	0.7978	NPC470046
Intermediate Similarity	0.7978	NPC470047
Intermediate Similarity	0.7978	NPC170862
Intermediate Similarity	0.7959	NPC268829
Intermediate Similarity	0.7959	NPC25177
Intermediate Similarity	0.7959	NPC247701
Intermediate Similarity	0.7959	NPC222875
Intermediate Similarity	0.7959	NPC295110
Intermediate Similarity	0.7957	NPC302280
Intermediate Similarity	0.7938	NPC181147
Intermediate Similarity	0.7935	NPC28227
Intermediate Similarity	0.7931	NPC242767
Intermediate Similarity	0.7917	NPC88009
Intermediate Similarity	0.7912	NPC195640
Intermediate Similarity	0.7912	NPC470051
Intermediate Similarity	0.7912	NPC474970
Intermediate Similarity	0.7912	NPC470050
Intermediate Similarity	0.7865	NPC471218
Intermediate Similarity	0.7857	NPC230546
Intermediate Similarity	0.7857	NPC473510
Intermediate Similarity	0.7849	NPC293044
Intermediate Similarity	0.7841	NPC233332
Intermediate Similarity	0.7841	NPC472470
Intermediate Similarity	0.7841	NPC469802
Intermediate Similarity	0.7835	NPC57416
Intermediate Similarity	0.7835	NPC475894
Intermediate Similarity	0.7835	NPC107243
Intermediate Similarity	0.7826	NPC166857
Intermediate Similarity	0.7826	NPC478104
Intermediate Similarity	0.7812	NPC33473
Intermediate Similarity	0.7802	NPC323765
Intermediate Similarity	0.7802	NPC472442
Intermediate Similarity	0.78	NPC196471
Intermediate Similarity	0.78	NPC160583
Intermediate Similarity	0.78	NPC97487
Intermediate Similarity	0.78	NPC10232
Intermediate Similarity	0.78	NPC187302
Intermediate Similarity	0.78	NPC189588
Intermediate Similarity	0.7789	NPC473678
Intermediate Similarity	0.7789	NPC38232
Intermediate Similarity	0.7778	NPC474327
Intermediate Similarity	0.7778	NPC139206
Intermediate Similarity	0.7765	NPC475517
Intermediate Similarity	0.7765	NPC474524
Intermediate Similarity	0.7755	NPC176845
Intermediate Similarity	0.7753	NPC474752
Intermediate Similarity	0.7753	NPC82986
Intermediate Similarity	0.7753	NPC474759
Intermediate Similarity	0.7753	NPC7505
Intermediate Similarity	0.7753	NPC474683
Intermediate Similarity	0.7753	NPC25554
Intermediate Similarity	0.7753	NPC474731
Intermediate Similarity	0.7742	NPC93411
Intermediate Similarity	0.7723	NPC165969
Intermediate Similarity	0.7723	NPC472822
Intermediate Similarity	0.7723	NPC200861
Intermediate Similarity	0.7717	NPC264127
Intermediate Similarity	0.7717	NPC472505
Intermediate Similarity	0.7711	NPC22301
Intermediate Similarity	0.7708	NPC120351
Intermediate Similarity	0.7708	NPC166143
Intermediate Similarity	0.7708	NPC471994
Intermediate Similarity	0.7692	NPC470077
Intermediate Similarity	0.7692	NPC318515
Intermediate Similarity	0.7692	NPC100391
Intermediate Similarity	0.7684	NPC154101
Intermediate Similarity	0.7677	NPC472826
Intermediate Similarity	0.7667	NPC470049
Intermediate Similarity	0.7667	NPC189972
Intermediate Similarity	0.766	NPC215029
Intermediate Similarity	0.766	NPC305039
Intermediate Similarity	0.766	NPC476733
Intermediate Similarity	0.7653	NPC151488
Intermediate Similarity	0.7647	NPC186668
Intermediate Similarity	0.7647	NPC119855
Intermediate Similarity	0.7647	NPC220217
Intermediate Similarity	0.7634	NPC149224
Intermediate Similarity	0.7629	NPC469599
Intermediate Similarity	0.7629	NPC474909
Intermediate Similarity	0.7624	NPC171014
Intermediate Similarity	0.7624	NPC472821
Intermediate Similarity	0.7624	NPC473523
Intermediate Similarity	0.7614	NPC477514
Intermediate Similarity	0.7614	NPC105197
Intermediate Similarity	0.7609	NPC318390
Intermediate Similarity	0.7609	NPC274448
Intermediate Similarity	0.7609	NPC266511
Intermediate Similarity	0.7609	NPC470223
Intermediate Similarity	0.7609	NPC470048
Intermediate Similarity	0.7609	NPC157257
Intermediate Similarity	0.76	NPC298233
Intermediate Similarity	0.76	NPC475617
Intermediate Similarity	0.76	NPC310981
Intermediate Similarity	0.7582	NPC477124
Intermediate Similarity	0.7582	NPC49208
Intermediate Similarity	0.7582	NPC472440
Intermediate Similarity	0.7582	NPC23748
Intermediate Similarity	0.7579	NPC320026
Intermediate Similarity	0.7579	NPC471896
Intermediate Similarity	0.7576	NPC271387
Intermediate Similarity	0.7576	NPC98868
Intermediate Similarity	0.7576	NPC153792
Intermediate Similarity	0.7573	NPC475781
Intermediate Similarity	0.7573	NPC43063
Intermediate Similarity	0.7573	NPC79298
Intermediate Similarity	0.7553	NPC106332
Intermediate Similarity	0.7553	NPC97884
Intermediate Similarity	0.7553	NPC472220
Intermediate Similarity	0.7553	NPC471952
Intermediate Similarity	0.7551	NPC475178
Intermediate Similarity	0.7551	NPC304899
Intermediate Similarity	0.7551	NPC54248
Intermediate Similarity	0.7551	NPC253115
Intermediate Similarity	0.7551	NPC276103
Intermediate Similarity	0.7549	NPC473543
Intermediate Similarity	0.7528	NPC190211
Intermediate Similarity	0.7527	NPC137253
Intermediate Similarity	0.7527	NPC293287
Intermediate Similarity	0.7527	NPC152808
Intermediate Similarity	0.7527	NPC118266
Intermediate Similarity	0.7526	NPC201725
Intermediate Similarity	0.7526	NPC474922
Intermediate Similarity	0.7525	NPC476471
Intermediate Similarity	0.7525	NPC185530
Intermediate Similarity	0.7525	NPC475344
Intermediate Similarity	0.75	NPC49420
Intermediate Similarity	0.75	NPC251680
Intermediate Similarity	0.75	NPC96055
Intermediate Similarity	0.75	NPC329842
Intermediate Similarity	0.75	NPC474047
Intermediate Similarity	0.75	NPC290802
Intermediate Similarity	0.7476	NPC472818
Intermediate Similarity	0.7476	NPC295843
Intermediate Similarity	0.7475	NPC475033
Intermediate Similarity	0.7475	NPC475032
Intermediate Similarity	0.7474	NPC472240
Intermediate Similarity	0.7474	NPC146554
Intermediate Similarity	0.7474	NPC2983
Intermediate Similarity	0.7474	NPC262858
Intermediate Similarity	0.7474	NPC474570
Intermediate Similarity	0.7473	NPC256112
Intermediate Similarity	0.7473	NPC286786
Intermediate Similarity	0.7451	NPC112009
Intermediate Similarity	0.7451	NPC297617
Intermediate Similarity	0.7451	NPC26478
Intermediate Similarity	0.7451	NPC180204
Intermediate Similarity	0.7451	NPC36688
Intermediate Similarity	0.7451	NPC474124
Intermediate Similarity	0.7449	NPC20546
Intermediate Similarity	0.7447	NPC128644
Intermediate Similarity	0.7447	NPC317590
Intermediate Similarity	0.7447	NPC167877
Intermediate Similarity	0.7444	NPC269791
Intermediate Similarity	0.7444	NPC206735
Intermediate Similarity	0.7444	NPC304194
Intermediate Similarity	0.7429	NPC75389
Intermediate Similarity	0.7429	NPC475030
Intermediate Similarity	0.7426	NPC99411
Intermediate Similarity	0.7423	NPC243866
Intermediate Similarity	0.7423	NPC470376
Intermediate Similarity	0.7423	NPC470375
Intermediate Similarity	0.7423	NPC169343
Intermediate Similarity	0.7423	NPC7349
Intermediate Similarity	0.7419	NPC189311
Intermediate Similarity	0.7419	NPC35933
Intermediate Similarity	0.7419	NPC474349
Intermediate Similarity	0.7419	NPC474189
Intermediate Similarity	0.7416	NPC477522
Intermediate Similarity	0.7404	NPC475294
Intermediate Similarity	0.7404	NPC471601
Intermediate Similarity	0.7404	NPC472820
Intermediate Similarity	0.74	NPC218107
Intermediate Similarity	0.74	NPC92275
Intermediate Similarity	0.7396	NPC212679
Intermediate Similarity	0.7396	NPC78973
Intermediate Similarity	0.7396	NPC198818
Intermediate Similarity	0.7396	NPC111585
Intermediate Similarity	0.7396	NPC220454
Intermediate Similarity	0.7396	NPC295668
Intermediate Similarity	0.7396	NPC469595
Intermediate Similarity	0.7396	NPC148414
Intermediate Similarity	0.7396	NPC175628
Intermediate Similarity	0.7391	NPC474193
Intermediate Similarity	0.7391	NPC12283

Drug Structure

NPD6051 OpenBabel08211708292D 28 31 0 0 1 0 0 0 0 0999 V2000 -0.7252 1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3811 -2.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 0.5238 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 2.5374 -3.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -2.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 -3.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -2.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -2.9267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3825 -1.9509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -1.4630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6915 -1.9514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8459 -1.4635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8456 -0.4879 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 5.9172 -1.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 -3.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 3 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 23 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 25 2 0 0 0 0 15 27 1 0 0 0 0 16 26 2 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 18 27 1 6 0 0 0 19 9 1 1 0 0 0 19 20 1 0 0 0 0 20 10 1 6 0 0 0 20 21 1 0 0 0 0 21 8 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 1 0 0 0 24 5 1 1 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000856
DrugBank	DB00823
ChEMBL	CHEMBL1200624
IUPHAR/BPS	7072
PharmaGKB	PA164749157
KEGG Drug	D01294
PubChem CID	9270
ChEBI	31580
CAS Number	297-76-7

Drug Properties

Molecular Weight	384.23
ALogP	1.2456
MLogP	3.66
XLogP	4.997
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	52.6
RO5 Violation	0