NPASS drugs

Drug Information

Drug ID:	NPD7636
Drug Name:	Probucol
Molecular Formula:	C31H48O2S2
Canonical SMILES:	CC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C
Standard InCHI:	InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
Standard InCHIKey:	FYPMFJGVHOHGLL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7636

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	213
0.1-0.2	1402
0.2-0.3	3375
0.3-0.4	10338
0.4-0.5	8784
0.5-0.6	5949
0.6-0.7	775
0.7-0.8	54
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7672	NPC219286
Intermediate Similarity	0.7672	NPC99557
Intermediate Similarity	0.7658	NPC289769
Intermediate Similarity	0.7589	NPC144682
Intermediate Similarity	0.7478	NPC225506
Intermediate Similarity	0.7391	NPC252821
Intermediate Similarity	0.7391	NPC122005
Intermediate Similarity	0.735	NPC269212
Intermediate Similarity	0.7345	NPC152415
Intermediate Similarity	0.7321	NPC306074
Intermediate Similarity	0.7311	NPC155072
Intermediate Similarity	0.7281	NPC222146
Intermediate Similarity	0.7265	NPC252105
Intermediate Similarity	0.7265	NPC51015
Intermediate Similarity	0.7236	NPC62867
Intermediate Similarity	0.7236	NPC228425
Intermediate Similarity	0.7236	NPC177962
Intermediate Similarity	0.7227	NPC138942
Intermediate Similarity	0.7213	NPC13482
Intermediate Similarity	0.7213	NPC296683
Intermediate Similarity	0.7203	NPC168829
Intermediate Similarity	0.719	NPC470039
Intermediate Similarity	0.7155	NPC77492
Intermediate Similarity	0.7154	NPC266937
Intermediate Similarity	0.7154	NPC470770
Intermediate Similarity	0.7143	NPC288411
Intermediate Similarity	0.7143	NPC70436
Intermediate Similarity	0.7143	NPC471668
Intermediate Similarity	0.713	NPC8392
Intermediate Similarity	0.7107	NPC320439
Intermediate Similarity	0.7097	NPC250323
Intermediate Similarity	0.7094	NPC128723
Intermediate Similarity	0.7094	NPC33675
Intermediate Similarity	0.7094	NPC92730
Intermediate Similarity	0.7094	NPC299762
Intermediate Similarity	0.7083	NPC47284
Intermediate Similarity	0.7083	NPC117115
Intermediate Similarity	0.7059	NPC108497
Intermediate Similarity	0.7043	NPC316301
Intermediate Similarity	0.7043	NPC27323
Intermediate Similarity	0.7034	NPC248396
Intermediate Similarity	0.7034	NPC129373
Intermediate Similarity	0.7034	NPC48730
Intermediate Similarity	0.7034	NPC211885
Intermediate Similarity	0.7031	NPC154030
Intermediate Similarity	0.7025	NPC271274
Intermediate Similarity	0.7025	NPC21594
Intermediate Similarity	0.7025	NPC53740
Intermediate Similarity	0.7025	NPC469913
Intermediate Similarity	0.7018	NPC204210
Intermediate Similarity	0.7016	NPC260323
Intermediate Similarity	0.7016	NPC176279
Intermediate Similarity	0.7016	NPC77772
Intermediate Similarity	0.7009	NPC225464
Remote Similarity	0.6983	NPC26244
Remote Similarity	0.6977	NPC93071
Remote Similarity	0.6975	NPC477685
Remote Similarity	0.6967	NPC151477
Remote Similarity	0.6964	NPC307235
Remote Similarity	0.6964	NPC407
Remote Similarity	0.6957	NPC306884
Remote Similarity	0.6957	NPC147284
Remote Similarity	0.6957	NPC162314
Remote Similarity	0.6957	NPC3358
Remote Similarity	0.6957	NPC210497
Remote Similarity	0.6957	NPC271440
Remote Similarity	0.6957	NPC55903
Remote Similarity	0.6957	NPC94139
Remote Similarity	0.6953	NPC477136
Remote Similarity	0.6949	NPC260775
Remote Similarity	0.6949	NPC275104
Remote Similarity	0.6942	NPC243677
Remote Similarity	0.6935	NPC141782
Remote Similarity	0.6935	NPC132720
Remote Similarity	0.693	NPC55561
Remote Similarity	0.6929	NPC192948
Remote Similarity	0.6929	NPC35797
Remote Similarity	0.6929	NPC469719
Remote Similarity	0.6923	NPC325544
Remote Similarity	0.6923	NPC318581
Remote Similarity	0.6923	NPC477037
Remote Similarity	0.6923	NPC473388
Remote Similarity	0.6911	NPC63698
Remote Similarity	0.6911	NPC262365
Remote Similarity	0.6911	NPC61885
Remote Similarity	0.6897	NPC151715
Remote Similarity	0.6897	NPC128062
Remote Similarity	0.6891	NPC12931
Remote Similarity	0.6891	NPC72729
Remote Similarity	0.6891	NPC70677
Remote Similarity	0.6891	NPC130756
Remote Similarity	0.6885	NPC310456
Remote Similarity	0.688	NPC95716
Remote Similarity	0.688	NPC469912
Remote Similarity	0.6875	NPC92
Remote Similarity	0.6875	NPC477137
Remote Similarity	0.6875	NPC308311
Remote Similarity	0.6875	NPC38893
Remote Similarity	0.6875	NPC469663
Remote Similarity	0.6875	NPC155393
Remote Similarity	0.6875	NPC141001
Remote Similarity	0.687	NPC155908
Remote Similarity	0.687	NPC270547
Remote Similarity	0.6864	NPC152097
Remote Similarity	0.6864	NPC6597
Remote Similarity	0.6864	NPC79241
Remote Similarity	0.686	NPC272029
Remote Similarity	0.686	NPC238696
Remote Similarity	0.6855	NPC299568
Remote Similarity	0.6855	NPC186385
Remote Similarity	0.6855	NPC26013
Remote Similarity	0.6855	NPC282855
Remote Similarity	0.685	NPC195922
Remote Similarity	0.685	NPC268160
Remote Similarity	0.6846	NPC323074
Remote Similarity	0.6846	NPC126002
Remote Similarity	0.6842	NPC98772
Remote Similarity	0.6842	NPC123273
Remote Similarity	0.6842	NPC242240
Remote Similarity	0.6842	NPC177420
Remote Similarity	0.6842	NPC318325
Remote Similarity	0.6842	NPC280347
Remote Similarity	0.6838	NPC32714
Remote Similarity	0.6829	NPC228737
Remote Similarity	0.6825	NPC98372
Remote Similarity	0.6825	NPC46940
Remote Similarity	0.6822	NPC172219
Remote Similarity	0.6822	NPC304510
Remote Similarity	0.6803	NPC303141
Remote Similarity	0.68	NPC44732
Remote Similarity	0.68	NPC208229
Remote Similarity	0.6797	NPC147179
Remote Similarity	0.6794	NPC475245
Remote Similarity	0.6786	NPC286904
Remote Similarity	0.6783	NPC192
Remote Similarity	0.678	NPC259512
Remote Similarity	0.678	NPC292730
Remote Similarity	0.678	NPC132271
Remote Similarity	0.678	NPC82664
Remote Similarity	0.678	NPC312132
Remote Similarity	0.678	NPC216520
Remote Similarity	0.6774	NPC306295
Remote Similarity	0.6774	NPC68260
Remote Similarity	0.6774	NPC279887
Remote Similarity	0.6772	NPC35344
Remote Similarity	0.6772	NPC141003
Remote Similarity	0.6772	NPC263753
Remote Similarity	0.6769	NPC206
Remote Similarity	0.6769	NPC471671
Remote Similarity	0.6754	NPC25493
Remote Similarity	0.6754	NPC113460
Remote Similarity	0.6754	NPC19680
Remote Similarity	0.6752	NPC245187
Remote Similarity	0.6752	NPC76938
Remote Similarity	0.6748	NPC201662
Remote Similarity	0.6748	NPC477814
Remote Similarity	0.6748	NPC54765
Remote Similarity	0.6748	NPC12640
Remote Similarity	0.6748	NPC99836
Remote Similarity	0.6746	NPC4493
Remote Similarity	0.6746	NPC308689
Remote Similarity	0.6746	NPC151537
Remote Similarity	0.6746	NPC225679
Remote Similarity	0.6746	NPC54373
Remote Similarity	0.6746	NPC165770
Remote Similarity	0.6746	NPC476632
Remote Similarity	0.6744	NPC474358
Remote Similarity	0.6744	NPC308828
Remote Similarity	0.6744	NPC137496
Remote Similarity	0.6744	NPC474387
Remote Similarity	0.6744	NPC247858
Remote Similarity	0.6744	NPC219112
Remote Similarity	0.6744	NPC154511
Remote Similarity	0.6744	NPC257540
Remote Similarity	0.6742	NPC32322
Remote Similarity	0.6742	NPC259703
Remote Similarity	0.6724	NPC304541
Remote Similarity	0.6724	NPC45040
Remote Similarity	0.6723	NPC475078
Remote Similarity	0.6721	NPC475225
Remote Similarity	0.672	NPC58865
Remote Similarity	0.6719	NPC12656
Remote Similarity	0.6719	NPC107240
Remote Similarity	0.6719	NPC471534
Remote Similarity	0.6718	NPC469644
Remote Similarity	0.6696	NPC258219
Remote Similarity	0.6694	NPC24407
Remote Similarity	0.6694	NPC204901
Remote Similarity	0.6694	NPC147310
Remote Similarity	0.6694	NPC192032
Remote Similarity	0.6694	NPC12221
Remote Similarity	0.6694	NPC11280
Remote Similarity	0.6694	NPC80800
Remote Similarity	0.6694	NPC166313
Remote Similarity	0.6694	NPC232523
Remote Similarity	0.6694	NPC137415
Remote Similarity	0.6694	NPC294186
Remote Similarity	0.6694	NPC158253
Remote Similarity	0.6693	NPC286222
Remote Similarity	0.6693	NPC228988

Drug Structure

NPD7636 OpenBabel08211712022D 37 38 0 0 0 0 0 0 0 0999 V2000 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 H 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 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 29 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000916
DrugBank	DB01599
ChEMBL	CHEMBL608
IUPHAR/BPS	7277
PharmaGKB	PA451107
KEGG Drug	D00476
PubChem CID	4912
ChEBI	8427
CAS Number	23288-49-5

Drug Properties

Molecular Weight	516.31
ALogP	7.5332
MLogP	4.43
XLogP	9.102
HDA	2
HBD	2
Rotatable Bonds	24
TPSA	91.06
RO5 Violation	1