NPASS drugs

Drug Information

Drug ID:	NPD6124
Drug Name:
Molecular Formula:	C24H42O7P2
Canonical SMILES:	CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
Standard InCHI:	InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
Standard InCHIKey:	YQLJDECYQDRSBI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6124

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	173
0.1-0.2	1091
0.2-0.3	2266
0.3-0.4	8324
0.4-0.5	6802
0.5-0.6	8307
0.6-0.7	3414
0.7-0.8	492
0.8-0.85	18
0.85-0.9	3
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	0.8641	NPC144682
High Similarity	0.8519	NPC99557
High Similarity	0.8519	NPC219286
Intermediate Similarity	0.8491	NPC225506
Intermediate Similarity	0.8396	NPC122005
Intermediate Similarity	0.8396	NPC128723
Intermediate Similarity	0.8396	NPC252821
Intermediate Similarity	0.8365	NPC289769
Intermediate Similarity	0.8319	NPC228425
Intermediate Similarity	0.8155	NPC70436
Intermediate Similarity	0.8131	NPC77492
Intermediate Similarity	0.8125	NPC470039
Intermediate Similarity	0.8113	NPC8392
Intermediate Similarity	0.8019	NPC27323
Intermediate Similarity	0.8019	NPC316301
Intermediate Similarity	0.8019	NPC152415
Intermediate Similarity	0.8018	NPC138942
Intermediate Similarity	0.8	NPC269212
Intermediate Similarity	0.8	NPC168829
Intermediate Similarity	0.8	NPC306074
Intermediate Similarity	0.8	NPC204210
Intermediate Similarity	0.7982	NPC44732
Intermediate Similarity	0.7982	NPC211885
Intermediate Similarity	0.7965	NPC262365
Intermediate Similarity	0.7949	NPC192948
Intermediate Similarity	0.7949	NPC35797
Intermediate Similarity	0.7949	NPC474486
Intermediate Similarity	0.7944	NPC222146
Intermediate Similarity	0.7928	NPC288411
Intermediate Similarity	0.7913	NPC308689
Intermediate Similarity	0.7909	NPC252105
Intermediate Similarity	0.7905	NPC55561
Intermediate Similarity	0.789	NPC92730
Intermediate Similarity	0.7881	NPC38893
Intermediate Similarity	0.7881	NPC308311
Intermediate Similarity	0.7881	NPC477137
Intermediate Similarity	0.7863	NPC268160
Intermediate Similarity	0.7863	NPC12656
Intermediate Similarity	0.7857	NPC243677
Intermediate Similarity	0.783	NPC155908
Intermediate Similarity	0.783	NPC270547
Intermediate Similarity	0.7826	NPC296683
Intermediate Similarity	0.7826	NPC13482
Intermediate Similarity	0.7815	NPC477136
Intermediate Similarity	0.7815	NPC172219
Intermediate Similarity	0.7815	NPC304510
Intermediate Similarity	0.781	NPC177420
Intermediate Similarity	0.781	NPC98772
Intermediate Similarity	0.781	NPC280347
Intermediate Similarity	0.781	NPC242240
Intermediate Similarity	0.781	NPC318325
Intermediate Similarity	0.781	NPC123273
Intermediate Similarity	0.7798	NPC225464
Intermediate Similarity	0.7797	NPC147179
Intermediate Similarity	0.7788	NPC271274
Intermediate Similarity	0.7778	NPC26244
Intermediate Similarity	0.7759	NPC260323
Intermediate Similarity	0.7759	NPC176279
Intermediate Similarity	0.7757	NPC325292
Intermediate Similarity	0.7757	NPC138117
Intermediate Similarity	0.775	NPC471671
Intermediate Similarity	0.775	NPC154030
Intermediate Similarity	0.7748	NPC471578
Intermediate Similarity	0.7748	NPC7686
Intermediate Similarity	0.7748	NPC40258
Intermediate Similarity	0.7748	NPC91461
Intermediate Similarity	0.7748	NPC101025
Intermediate Similarity	0.7748	NPC51015
Intermediate Similarity	0.7736	NPC300017
Intermediate Similarity	0.7731	NPC154511
Intermediate Similarity	0.7731	NPC219112
Intermediate Similarity	0.7731	NPC469663
Intermediate Similarity	0.7731	NPC137496
Intermediate Similarity	0.7731	NPC247858
Intermediate Similarity	0.7731	NPC257540
Intermediate Similarity	0.7731	NPC471668
Intermediate Similarity	0.7731	NPC308828
Intermediate Similarity	0.7731	NPC474358
Intermediate Similarity	0.7731	NPC92
Intermediate Similarity	0.7731	NPC474387
Intermediate Similarity	0.7727	NPC132078
Intermediate Similarity	0.7727	NPC216468
Intermediate Similarity	0.7727	NPC299762
Intermediate Similarity	0.7727	NPC78119
Intermediate Similarity	0.7727	NPC33675
Intermediate Similarity	0.7727	NPC51333
Intermediate Similarity	0.7719	NPC151477
Intermediate Similarity	0.7719	NPC228737
Intermediate Similarity	0.7714	NPC25493
Intermediate Similarity	0.7714	NPC113460
Intermediate Similarity	0.7712	NPC473137
Intermediate Similarity	0.7706	NPC473388
Intermediate Similarity	0.7699	NPC303141
Intermediate Similarity	0.7699	NPC47284
Intermediate Similarity	0.7692	NPC228988
Intermediate Similarity	0.7692	NPC250323
Intermediate Similarity	0.7686	NPC469644
Intermediate Similarity	0.7686	NPC151197
Intermediate Similarity	0.7685	NPC128062
Intermediate Similarity	0.7685	NPC151715
Intermediate Similarity	0.7679	NPC108497
Intermediate Similarity	0.7679	NPC62351
Intermediate Similarity	0.7672	NPC132720
Intermediate Similarity	0.7672	NPC141782
Intermediate Similarity	0.7667	NPC174087
Intermediate Similarity	0.7664	NPC304541
Intermediate Similarity	0.7658	NPC129373
Intermediate Similarity	0.7658	NPC213730
Intermediate Similarity	0.7658	NPC248396
Intermediate Similarity	0.7658	NPC48730
Intermediate Similarity	0.7652	NPC63698
Intermediate Similarity	0.7652	NPC61885
Intermediate Similarity	0.7642	NPC258219
Intermediate Similarity	0.7632	NPC469913
Intermediate Similarity	0.7632	NPC155072
Intermediate Similarity	0.7632	NPC477814
Intermediate Similarity	0.7632	NPC21594
Intermediate Similarity	0.7632	NPC53740
Intermediate Similarity	0.7627	NPC35344
Intermediate Similarity	0.7627	NPC141003
Intermediate Similarity	0.7627	NPC28784
Intermediate Similarity	0.7627	NPC296144
Intermediate Similarity	0.7627	NPC263753
Intermediate Similarity	0.7623	NPC260832
Intermediate Similarity	0.7623	NPC135467
Intermediate Similarity	0.7623	NPC475245
Intermediate Similarity	0.7619	NPC407
Intermediate Similarity	0.7619	NPC307235
Intermediate Similarity	0.7619	NPC23167
Intermediate Similarity	0.7619	NPC184169
Intermediate Similarity	0.7615	NPC313650
Intermediate Similarity	0.7611	NPC475225
Intermediate Similarity	0.7607	NPC95716
Intermediate Similarity	0.7603	NPC469609
Intermediate Similarity	0.7593	NPC162314
Intermediate Similarity	0.7593	NPC147284
Intermediate Similarity	0.7593	NPC210497
Intermediate Similarity	0.7593	NPC3358
Intermediate Similarity	0.7593	NPC306884
Intermediate Similarity	0.7593	NPC94139
Intermediate Similarity	0.7593	NPC55903
Intermediate Similarity	0.7589	NPC477685
Intermediate Similarity	0.7586	NPC471954
Intermediate Similarity	0.7586	NPC75272
Intermediate Similarity	0.7568	NPC260775
Intermediate Similarity	0.7565	NPC320439
Intermediate Similarity	0.7563	NPC474050
Intermediate Similarity	0.7563	NPC195922
Intermediate Similarity	0.7563	NPC473931
Intermediate Similarity	0.7563	NPC474114
Intermediate Similarity	0.7547	NPC104216
Intermediate Similarity	0.7545	NPC292730
Intermediate Similarity	0.7545	NPC82664
Intermediate Similarity	0.7545	NPC216520
Intermediate Similarity	0.7545	NPC132271
Intermediate Similarity	0.7544	NPC233396
Intermediate Similarity	0.7544	NPC154899
Intermediate Similarity	0.7544	NPC117115
Intermediate Similarity	0.7542	NPC46940
Intermediate Similarity	0.7542	NPC43525
Intermediate Similarity	0.7542	NPC98372
Intermediate Similarity	0.7542	NPC62867
Intermediate Similarity	0.7542	NPC177962
Intermediate Similarity	0.7542	NPC302371
Intermediate Similarity	0.7541	NPC93071
Intermediate Similarity	0.7541	NPC323074
Intermediate Similarity	0.7541	NPC126002
Intermediate Similarity	0.7524	NPC197783
Intermediate Similarity	0.7524	NPC155393
Intermediate Similarity	0.7522	NPC235762
Intermediate Similarity	0.7522	NPC470202
Intermediate Similarity	0.7522	NPC471228
Intermediate Similarity	0.7521	NPC208229
Intermediate Similarity	0.7521	NPC475018
Intermediate Similarity	0.75	NPC70677
Intermediate Similarity	0.75	NPC174911
Intermediate Similarity	0.75	NPC12931
Intermediate Similarity	0.75	NPC45040
Intermediate Similarity	0.75	NPC72729
Intermediate Similarity	0.75	NPC130756
Intermediate Similarity	0.748	NPC318581
Intermediate Similarity	0.748	NPC477037
Intermediate Similarity	0.748	NPC325544
Intermediate Similarity	0.748	NPC68339
Intermediate Similarity	0.7478	NPC54765
Intermediate Similarity	0.7478	NPC135464
Intermediate Similarity	0.7478	NPC310456
Intermediate Similarity	0.7478	NPC92623
Intermediate Similarity	0.7477	NPC474073
Intermediate Similarity	0.7477	NPC152097
Intermediate Similarity	0.7477	NPC6597
Intermediate Similarity	0.7477	NPC79241
Intermediate Similarity	0.7458	NPC469912
Intermediate Similarity	0.7458	NPC139946
Intermediate Similarity	0.7458	NPC470770
Intermediate Similarity	0.7458	NPC476632
Intermediate Similarity	0.7458	NPC165770
Intermediate Similarity	0.7458	NPC151537
Intermediate Similarity	0.7458	NPC225679
Intermediate Similarity	0.7458	NPC4493

Drug Structure

NPD6124 OpenBabel08211708292D 34 34 0 0 0 0 0 0 0 0999 V2000 -0.8660 -2.5000 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 -2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -2.0981 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 -4.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 2.3660 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 -3.0000 0.0000 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 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 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 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 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 -2.3660 0.3660 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.3660 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 -1.5000 0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 24 1 0 0 0 0 10 24 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 25 1 0 0 0 0 25 34 1 0 0 0 0 26 32 2 0 0 0 0 27 33 2 0 0 0 0 28 32 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003421
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	446313
ChEBI
CAS Number

Drug Properties

Molecular Weight	504.24
ALogP	3.6628
MLogP	3.11
XLogP	5.731
HDA	6
HBD	1
Rotatable Bonds	24
TPSA	110.91
RO5 Violation	2