NPASS drugs

Drug Information

Drug ID:	NPD3028
Drug Name:	Diethylstilbestrol Diphosphate
Molecular Formula:	C18H22O8P2
Canonical SMILES:	CC/C(=C(c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O
Standard InCHI:	InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+
Standard InCHIKey:	NLORYLAYLIXTID-ISLYRVAYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3028

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	186
0.1-0.2	1262
0.2-0.3	3188
0.3-0.4	10659
0.4-0.5	3894
0.5-0.6	8336
0.6-0.7	2885
0.7-0.8	451
0.8-0.85	28
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	NPC26244
Intermediate Similarity	0.8485	NPC473388
Intermediate Similarity	0.8469	NPC151715
Intermediate Similarity	0.8265	NPC45040
Intermediate Similarity	0.8247	NPC280347
Intermediate Similarity	0.8247	NPC177420
Intermediate Similarity	0.8163	NPC55561
Intermediate Similarity	0.8155	NPC91461
Intermediate Similarity	0.8155	NPC7686
Intermediate Similarity	0.8155	NPC40258
Intermediate Similarity	0.8144	NPC25493
Intermediate Similarity	0.8144	NPC113460
Intermediate Similarity	0.8137	NPC51333
Intermediate Similarity	0.8137	NPC132078
Intermediate Similarity	0.8137	NPC216468
Intermediate Similarity	0.8137	NPC78119
Intermediate Similarity	0.8137	NPC92730
Intermediate Similarity	0.8119	NPC216520
Intermediate Similarity	0.8119	NPC292730
Intermediate Similarity	0.8119	NPC132271
Intermediate Similarity	0.8119	NPC82664
Intermediate Similarity	0.81	NPC128062
Intermediate Similarity	0.8061	NPC318325
Intermediate Similarity	0.8061	NPC242240
Intermediate Similarity	0.8061	NPC123273
Intermediate Similarity	0.8058	NPC213730
Intermediate Similarity	0.8041	NPC23167
Intermediate Similarity	0.8039	NPC225464
Intermediate Similarity	0.802	NPC274678
Intermediate Similarity	0.7961	NPC130193
Intermediate Similarity	0.7938	NPC197783
Intermediate Similarity	0.7925	NPC138942
Intermediate Similarity	0.7925	NPC154899
Intermediate Similarity	0.7925	NPC233396
Intermediate Similarity	0.7921	NPC76938
Intermediate Similarity	0.7905	NPC168829
Intermediate Similarity	0.79	NPC270547
Intermediate Similarity	0.7879	NPC258219
Intermediate Similarity	0.7879	NPC98772
Intermediate Similarity	0.7864	NPC201967
Intermediate Similarity	0.7857	NPC184169
Intermediate Similarity	0.785	NPC113457
Intermediate Similarity	0.785	NPC92623
Intermediate Similarity	0.785	NPC188677
Intermediate Similarity	0.785	NPC70843
Intermediate Similarity	0.785	NPC135464
Intermediate Similarity	0.7843	NPC32714
Intermediate Similarity	0.7835	NPC248817
Intermediate Similarity	0.7835	NPC175313
Intermediate Similarity	0.783	NPC8931
Intermediate Similarity	0.783	NPC120693
Intermediate Similarity	0.783	NPC288411
Intermediate Similarity	0.783	NPC261573
Intermediate Similarity	0.7822	NPC138117
Intermediate Similarity	0.7822	NPC325292
Intermediate Similarity	0.78	NPC300017
Intermediate Similarity	0.7798	NPC254833
Intermediate Similarity	0.7798	NPC228343
Intermediate Similarity	0.7798	NPC474272
Intermediate Similarity	0.7757	NPC474839
Intermediate Similarity	0.7745	NPC27323
Intermediate Similarity	0.7745	NPC316301
Intermediate Similarity	0.7742	NPC322285
Intermediate Similarity	0.7736	NPC68269
Intermediate Similarity	0.7736	NPC135784
Intermediate Similarity	0.7732	NPC265146
Intermediate Similarity	0.7732	NPC124436
Intermediate Similarity	0.7727	NPC63345
Intermediate Similarity	0.7723	NPC304541
Intermediate Similarity	0.7714	NPC294741
Intermediate Similarity	0.7706	NPC63698
Intermediate Similarity	0.7706	NPC11554
Intermediate Similarity	0.7706	NPC61885
Intermediate Similarity	0.7692	NPC32674
Intermediate Similarity	0.7685	NPC29989
Intermediate Similarity	0.7685	NPC271274
Intermediate Similarity	0.7685	NPC95178
Intermediate Similarity	0.7685	NPC69332
Intermediate Similarity	0.7677	NPC407
Intermediate Similarity	0.7677	NPC307235
Intermediate Similarity	0.767	NPC313650
Intermediate Similarity	0.7664	NPC323810
Intermediate Similarity	0.7664	NPC119860
Intermediate Similarity	0.7664	NPC471511
Intermediate Similarity	0.7647	NPC147284
Intermediate Similarity	0.7647	NPC271440
Intermediate Similarity	0.7647	NPC3358
Intermediate Similarity	0.7647	NPC94139
Intermediate Similarity	0.7647	NPC210497
Intermediate Similarity	0.7647	NPC306884
Intermediate Similarity	0.7647	NPC162314
Intermediate Similarity	0.7642	NPC300166
Intermediate Similarity	0.7636	NPC88141
Intermediate Similarity	0.7629	NPC95429
Intermediate Similarity	0.7624	NPC192
Intermediate Similarity	0.7619	NPC128723
Intermediate Similarity	0.76	NPC27974
Intermediate Similarity	0.76	NPC104216
Intermediate Similarity	0.7593	NPC219286
Intermediate Similarity	0.7593	NPC99557
Intermediate Similarity	0.7589	NPC43525
Intermediate Similarity	0.7576	NPC155393
Intermediate Similarity	0.757	NPC196479
Intermediate Similarity	0.7568	NPC44732
Intermediate Similarity	0.7568	NPC226401
Intermediate Similarity	0.7568	NPC147634
Intermediate Similarity	0.7568	NPC174096
Intermediate Similarity	0.7568	NPC79793
Intermediate Similarity	0.7568	NPC296683
Intermediate Similarity	0.7568	NPC120982
Intermediate Similarity	0.7568	NPC183700
Intermediate Similarity	0.7568	NPC475018
Intermediate Similarity	0.7549	NPC204210
Intermediate Similarity	0.7549	NPC155908
Intermediate Similarity	0.7549	NPC321956
Intermediate Similarity	0.7547	NPC225506
Intermediate Similarity	0.7547	NPC223393
Intermediate Similarity	0.7545	NPC262365
Intermediate Similarity	0.7545	NPC201959
Intermediate Similarity	0.7545	NPC75440
Intermediate Similarity	0.7524	NPC77492
Intermediate Similarity	0.7524	NPC260000
Intermediate Similarity	0.7524	NPC152097
Intermediate Similarity	0.7523	NPC39097
Intermediate Similarity	0.7523	NPC109691
Intermediate Similarity	0.7523	NPC118286
Intermediate Similarity	0.7523	NPC302681
Intermediate Similarity	0.7523	NPC470700
Intermediate Similarity	0.7523	NPC39664
Intermediate Similarity	0.75	NPC297657
Intermediate Similarity	0.75	NPC30506
Intermediate Similarity	0.75	NPC4493
Intermediate Similarity	0.75	NPC187583
Intermediate Similarity	0.75	NPC95716
Intermediate Similarity	0.75	NPC308689
Intermediate Similarity	0.75	NPC8392
Intermediate Similarity	0.75	NPC177576
Intermediate Similarity	0.75	NPC241891
Intermediate Similarity	0.75	NPC165770
Intermediate Similarity	0.75	NPC257430
Intermediate Similarity	0.75	NPC225679
Intermediate Similarity	0.75	NPC476632
Intermediate Similarity	0.75	NPC179002
Intermediate Similarity	0.7477	NPC79543
Intermediate Similarity	0.7477	NPC55617
Intermediate Similarity	0.7477	NPC62258
Intermediate Similarity	0.7477	NPC265211
Intermediate Similarity	0.7477	NPC306045
Intermediate Similarity	0.7477	NPC51015
Intermediate Similarity	0.7476	NPC181709
Intermediate Similarity	0.7475	NPC286904
Intermediate Similarity	0.7456	NPC12656
Intermediate Similarity	0.7455	NPC54844
Intermediate Similarity	0.7453	NPC280869
Intermediate Similarity	0.7453	NPC275104
Intermediate Similarity	0.7453	NPC122005
Intermediate Similarity	0.7453	NPC100870
Intermediate Similarity	0.7453	NPC80027
Intermediate Similarity	0.7453	NPC260775
Intermediate Similarity	0.7453	NPC252821
Intermediate Similarity	0.7451	NPC300478
Intermediate Similarity	0.7451	NPC71853
Intermediate Similarity	0.7434	NPC166995
Intermediate Similarity	0.7434	NPC153795
Intermediate Similarity	0.7434	NPC290353
Intermediate Similarity	0.7434	NPC46940
Intermediate Similarity	0.7434	NPC42911
Intermediate Similarity	0.7431	NPC470393
Intermediate Similarity	0.7431	NPC246056
Intermediate Similarity	0.7431	NPC292452
Intermediate Similarity	0.7431	NPC239291
Intermediate Similarity	0.7431	NPC134829
Intermediate Similarity	0.7411	NPC321252
Intermediate Similarity	0.7411	NPC475852
Intermediate Similarity	0.7411	NPC252544
Intermediate Similarity	0.7411	NPC21162
Intermediate Similarity	0.7404	NPC152415
Intermediate Similarity	0.7404	NPC471581
Intermediate Similarity	0.7391	NPC23402
Intermediate Similarity	0.7387	NPC96224
Intermediate Similarity	0.7387	NPC24101
Intermediate Similarity	0.7383	NPC48730
Intermediate Similarity	0.7383	NPC248396
Intermediate Similarity	0.7383	NPC129373
Intermediate Similarity	0.7383	NPC248573
Intermediate Similarity	0.7383	NPC275053
Intermediate Similarity	0.7383	NPC161571
Intermediate Similarity	0.7383	NPC12931
Intermediate Similarity	0.7383	NPC130756
Intermediate Similarity	0.7383	NPC70677
Intermediate Similarity	0.7383	NPC166761
Intermediate Similarity	0.7379	NPC306074
Intermediate Similarity	0.7368	NPC123175
Intermediate Similarity	0.7368	NPC117846
Intermediate Similarity	0.7368	NPC35344
Intermediate Similarity	0.7368	NPC141003
Intermediate Similarity	0.7368	NPC176730
Intermediate Similarity	0.7368	NPC165106
Intermediate Similarity	0.7364	NPC248904
Intermediate Similarity	0.7364	NPC477814

Drug Structure

NPD3028 OpenBabel08211702562D 32 33 0 0 0 0 0 0 0 0999 V2000 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 5.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 6.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 7.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 6.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 6.9282 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 5.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 6.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 20 27 1 0 0 0 0 20 30 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 22 31 1 0 0 0 0 23 28 1 0 0 0 0 23 32 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001648
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3032325
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.08
ALogP	-0.1018
MLogP	2.34
XLogP	3.204
HDA	6
HBD	4
Rotatable Bonds	14
TPSA	153.14
RO5 Violation	0