NPASS drugs

Drug Information

Drug ID:	NPD2781
Drug Name:	Picosulfuric Acid
Molecular Formula:	C18H15NO8S2
Canonical SMILES:	OS(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)O
Standard InCHI:	InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)
Standard InCHIKey:	UJIDKYTZIQTXPM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2781

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	343
0.1-0.2	2080
0.2-0.3	10228
0.3-0.4	5051
0.4-0.5	9607
0.5-0.6	2128
0.6-0.7	1258
0.7-0.8	189
0.8-0.85	6
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	0.809	NPC133140
Intermediate Similarity	0.809	NPC195268
Intermediate Similarity	0.8084	NPC471178
Intermediate Similarity	0.8072	NPC471177
Intermediate Similarity	0.8072	NPC59779
Intermediate Similarity	0.8072	NPC124542
Intermediate Similarity	0.7917	NPC473057
Intermediate Similarity	0.7889	NPC324149
Intermediate Similarity	0.7836	NPC473764
Intermediate Similarity	0.7836	NPC314940
Intermediate Similarity	0.7811	NPC97367
Intermediate Similarity	0.779	NPC99666
Intermediate Similarity	0.7771	NPC42979
Intermediate Similarity	0.7747	NPC329541
Intermediate Similarity	0.773	NPC4071
Intermediate Similarity	0.773	NPC476582
Intermediate Similarity	0.773	NPC476578
Intermediate Similarity	0.7719	NPC108469
Intermediate Similarity	0.7688	NPC477019
Intermediate Similarity	0.768	NPC3715
Intermediate Similarity	0.7657	NPC224764
Intermediate Similarity	0.7647	NPC177404
Intermediate Similarity	0.7627	NPC271792
Intermediate Similarity	0.7619	NPC36229
Intermediate Similarity	0.7619	NPC16452
Intermediate Similarity	0.7619	NPC470500
Intermediate Similarity	0.7619	NPC476581
Intermediate Similarity	0.7594	NPC234197
Intermediate Similarity	0.7586	NPC252590
Intermediate Similarity	0.758	NPC256893
Intermediate Similarity	0.7574	NPC26850
Intermediate Similarity	0.7569	NPC46580
Intermediate Similarity	0.7557	NPC203754
Intermediate Similarity	0.7557	NPC150048
Intermediate Similarity	0.75	NPC312872
Intermediate Similarity	0.7485	NPC25899
Intermediate Similarity	0.7474	NPC53144
Intermediate Similarity	0.746	NPC31930
Intermediate Similarity	0.7459	NPC314002
Intermediate Similarity	0.7448	NPC313189
Intermediate Similarity	0.7448	NPC135549
Intermediate Similarity	0.7447	NPC287437
Intermediate Similarity	0.7444	NPC220765
Intermediate Similarity	0.7442	NPC48192
Intermediate Similarity	0.7436	NPC202605
Intermediate Similarity	0.7436	NPC112206
Intermediate Similarity	0.7435	NPC285558
Intermediate Similarity	0.7433	NPC77555
Intermediate Similarity	0.7423	NPC290689
Intermediate Similarity	0.7403	NPC204717
Intermediate Similarity	0.7378	NPC60553
Intermediate Similarity	0.7347	NPC296482
Intermediate Similarity	0.7347	NPC171409
Intermediate Similarity	0.7347	NPC202768
Intermediate Similarity	0.7347	NPC53069
Intermediate Similarity	0.7347	NPC96405
Intermediate Similarity	0.7345	NPC471294
Intermediate Similarity	0.7344	NPC165349
Intermediate Similarity	0.7344	NPC329708
Intermediate Similarity	0.7344	NPC475070
Intermediate Similarity	0.7344	NPC264166
Intermediate Similarity	0.7344	NPC274291
Intermediate Similarity	0.7344	NPC47059
Intermediate Similarity	0.7344	NPC118832
Intermediate Similarity	0.734	NPC224928
Intermediate Similarity	0.7333	NPC470020
Intermediate Similarity	0.733	NPC211813
Intermediate Similarity	0.7322	NPC171171
Intermediate Similarity	0.732	NPC477111
Intermediate Similarity	0.7318	NPC96890
Intermediate Similarity	0.7318	NPC184964
Intermediate Similarity	0.731	NPC236668
Intermediate Similarity	0.7306	NPC470164
Intermediate Similarity	0.7306	NPC323345
Intermediate Similarity	0.7306	NPC477113
Intermediate Similarity	0.7302	NPC192315
Intermediate Similarity	0.7299	NPC159319
Intermediate Similarity	0.7294	NPC26872
Intermediate Similarity	0.7293	NPC470474
Intermediate Similarity	0.7293	NPC206201
Intermediate Similarity	0.7277	NPC232727
Intermediate Similarity	0.7273	NPC146976
Intermediate Similarity	0.7268	NPC295158
Intermediate Similarity	0.7263	NPC476167
Intermediate Similarity	0.7259	NPC251160
Intermediate Similarity	0.725	NPC473822
Intermediate Similarity	0.7249	NPC267928
Intermediate Similarity	0.7247	NPC259545
Intermediate Similarity	0.7245	NPC5145
Intermediate Similarity	0.7245	NPC167860
Intermediate Similarity	0.7245	NPC123976
Intermediate Similarity	0.7245	NPC85273
Intermediate Similarity	0.7241	NPC47298
Intermediate Similarity	0.7241	NPC315214
Intermediate Similarity	0.7239	NPC251722
Intermediate Similarity	0.7239	NPC314102
Intermediate Similarity	0.7238	NPC168486
Intermediate Similarity	0.7238	NPC222592
Intermediate Similarity	0.7234	NPC146724
Intermediate Similarity	0.7225	NPC84508
Intermediate Similarity	0.7219	NPC56170
Intermediate Similarity	0.7219	NPC471448
Intermediate Similarity	0.7202	NPC475774
Intermediate Similarity	0.7202	NPC200836
Intermediate Similarity	0.7202	NPC161292
Intermediate Similarity	0.7202	NPC220523
Intermediate Similarity	0.72	NPC32028
Intermediate Similarity	0.7196	NPC473053
Intermediate Similarity	0.7194	NPC174758
Intermediate Similarity	0.7192	NPC16352
Intermediate Similarity	0.7191	NPC121658
Intermediate Similarity	0.7191	NPC14651
Intermediate Similarity	0.719	NPC91958
Intermediate Similarity	0.7184	NPC131718
Intermediate Similarity	0.7182	NPC232340
Intermediate Similarity	0.7181	NPC307963
Intermediate Similarity	0.7181	NPC106937
Intermediate Similarity	0.7178	NPC174049
Intermediate Similarity	0.7175	NPC44161
Intermediate Similarity	0.7158	NPC90229
Intermediate Similarity	0.7158	NPC156704
Intermediate Similarity	0.7157	NPC188420
Intermediate Similarity	0.7151	NPC296527
Intermediate Similarity	0.7151	NPC63562
Intermediate Similarity	0.7143	NPC18348
Intermediate Similarity	0.7143	NPC478032
Intermediate Similarity	0.7143	NPC324611
Intermediate Similarity	0.7136	NPC266931
Intermediate Similarity	0.7135	NPC126481
Intermediate Similarity	0.7135	NPC176538
Intermediate Similarity	0.7135	NPC204385
Intermediate Similarity	0.7135	NPC476518
Intermediate Similarity	0.7129	NPC213530
Intermediate Similarity	0.7129	NPC193267
Intermediate Similarity	0.7119	NPC98187
Intermediate Similarity	0.7114	NPC27041
Intermediate Similarity	0.7112	NPC76748
Intermediate Similarity	0.7108	NPC245657
Intermediate Similarity	0.7108	NPC122463
Intermediate Similarity	0.7107	NPC471313
Intermediate Similarity	0.7107	NPC471311
Intermediate Similarity	0.7105	NPC251090
Intermediate Similarity	0.7102	NPC102423
Intermediate Similarity	0.71	NPC237740
Intermediate Similarity	0.7091	NPC169433
Intermediate Similarity	0.709	NPC289786
Intermediate Similarity	0.709	NPC473821
Intermediate Similarity	0.7089	NPC151489
Intermediate Similarity	0.7088	NPC72980
Intermediate Similarity	0.7087	NPC214980
Intermediate Similarity	0.7079	NPC63751
Intermediate Similarity	0.7074	NPC92111
Intermediate Similarity	0.707	NPC46358
Intermediate Similarity	0.7069	NPC269919
Intermediate Similarity	0.7069	NPC132680
Intermediate Similarity	0.7069	NPC129721
Intermediate Similarity	0.7068	NPC78767
Intermediate Similarity	0.7068	NPC74153
Intermediate Similarity	0.7068	NPC473814
Intermediate Similarity	0.7065	NPC133306
Intermediate Similarity	0.7065	NPC48938
Intermediate Similarity	0.7065	NPC477110
Intermediate Similarity	0.7059	NPC473317
Intermediate Similarity	0.7056	NPC82548
Intermediate Similarity	0.7053	NPC93390
Intermediate Similarity	0.7053	NPC326634
Intermediate Similarity	0.705	NPC271215
Intermediate Similarity	0.705	NPC149471
Intermediate Similarity	0.7048	NPC280853
Intermediate Similarity	0.7047	NPC19872
Intermediate Similarity	0.7041	NPC175602
Intermediate Similarity	0.7037	NPC114335
Intermediate Similarity	0.7037	NPC141915
Intermediate Similarity	0.7037	NPC280964
Intermediate Similarity	0.7035	NPC208284
Intermediate Similarity	0.7035	NPC153769
Intermediate Similarity	0.7033	NPC151939
Intermediate Similarity	0.703	NPC304926
Intermediate Similarity	0.703	NPC476041
Intermediate Similarity	0.7027	NPC207851
Intermediate Similarity	0.7026	NPC476138
Intermediate Similarity	0.7026	NPC245816
Intermediate Similarity	0.7024	NPC470501
Intermediate Similarity	0.7022	NPC41717
Intermediate Similarity	0.7016	NPC242209
Intermediate Similarity	0.7015	NPC235076
Intermediate Similarity	0.7011	NPC144114
Intermediate Similarity	0.7006	NPC118511
Intermediate Similarity	0.7006	NPC285016
Intermediate Similarity	0.7006	NPC211187
Intermediate Similarity	0.7005	NPC193238
Intermediate Similarity	0.7	NPC212125
Intermediate Similarity	0.7	NPC198673
Intermediate Similarity	0.7	NPC471603
Intermediate Similarity	0.7	NPC278451
Remote Similarity	0.6995	NPC204446
Remote Similarity	0.6989	NPC322976
Remote Similarity	0.6989	NPC63338
Remote Similarity	0.6989	NPC94943
Remote Similarity	0.6989	NPC324203

Drug Structure

NPD2781 OpenBabel08211702552D 31 33 0 0 0 0 0 0 0 0999 V2000 2.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 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 4.5000 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 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 5.5000 4.3301 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 1.0000 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 4.0000 3.4641 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 6.0000 3.4641 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 3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.3301 0.0000 N 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 6.6340 2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 3.0981 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 7.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 S 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 6.6340 1.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 13 2 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 21 28 2 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 23 31 1 0 0 0 0 24 29 2 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09268
ChEMBL	CHEMBL1741134
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	10040-34-3

Drug Properties

Molecular Weight	437.02
ALogP	-1.0197
MLogP	2.23
XLogP	1.736
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	156.85
RO5 Violation	0