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.


  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

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