NPASS drugs

Drug Information

Drug ID:	NPD1638
Drug Name:	Romazarit
Molecular Formula:	C15H16ClNO4
Canonical SMILES:	Clc1ccc(cc1)c1nc(c(o1)COC(C(=O)O)(C)C)C
Standard InCHI:	InChI=1S/C15H16ClNO4/c1-9-12(8-20-15(2,3)14(18)19)21-13(17-9)10-4-6-11(16)7-5-10/h4-7H,8H2,1-3H3,(H,18,19)
Standard InCHIKey:	LNXXSBRGLBOASF-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1638

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	260
0.1-0.2	1937
0.2-0.3	7903
0.3-0.4	5099
0.4-0.5	12479
0.5-0.6	2777
0.6-0.7	417
0.7-0.8	18
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	0.7561	NPC469961
Intermediate Similarity	0.7557	NPC314633
Intermediate Similarity	0.75	NPC477589
Intermediate Similarity	0.75	NPC477587
Intermediate Similarity	0.7435	NPC477586
Intermediate Similarity	0.7435	NPC477585
Intermediate Similarity	0.7435	NPC477588
Intermediate Similarity	0.7435	NPC477590
Intermediate Similarity	0.7409	NPC309919
Intermediate Similarity	0.7264	NPC286195
Intermediate Similarity	0.719	NPC230403
Intermediate Similarity	0.7143	NPC472286
Intermediate Similarity	0.7143	NPC472287
Intermediate Similarity	0.7113	NPC165964
Intermediate Similarity	0.711	NPC321428
Intermediate Similarity	0.7029	NPC161801
Intermediate Similarity	0.7022	NPC131885
Intermediate Similarity	0.7018	NPC205372
Remote Similarity	0.6982	NPC146418
Remote Similarity	0.6979	NPC240384
Remote Similarity	0.6953	NPC102593
Remote Similarity	0.6953	NPC196718
Remote Similarity	0.6917	NPC58209
Remote Similarity	0.6902	NPC172355
Remote Similarity	0.6875	NPC38237
Remote Similarity	0.6872	NPC174576
Remote Similarity	0.6866	NPC220408
Remote Similarity	0.6861	NPC269367
Remote Similarity	0.6853	NPC140296
Remote Similarity	0.6851	NPC323198
Remote Similarity	0.6844	NPC232225
Remote Similarity	0.6833	NPC316224
Remote Similarity	0.6833	NPC160100
Remote Similarity	0.682	NPC472284
Remote Similarity	0.682	NPC475844
Remote Similarity	0.6812	NPC54066
Remote Similarity	0.6812	NPC128115
Remote Similarity	0.6808	NPC144381
Remote Similarity	0.6798	NPC184408
Remote Similarity	0.6771	NPC41382
Remote Similarity	0.6769	NPC288987
Remote Similarity	0.6765	NPC470894
Remote Similarity	0.6754	NPC312645
Remote Similarity	0.6751	NPC34770
Remote Similarity	0.6745	NPC194040
Remote Similarity	0.674	NPC16066
Remote Similarity	0.6726	NPC474428
Remote Similarity	0.6725	NPC197141
Remote Similarity	0.6722	NPC166712
Remote Similarity	0.6696	NPC89508
Remote Similarity	0.6696	NPC39500
Remote Similarity	0.6695	NPC97746
Remote Similarity	0.6683	NPC322644
Remote Similarity	0.6681	NPC194740
Remote Similarity	0.6681	NPC274640
Remote Similarity	0.6667	NPC258048
Remote Similarity	0.6667	NPC317572
Remote Similarity	0.6653	NPC124300
Remote Similarity	0.6636	NPC279401
Remote Similarity	0.6636	NPC79293
Remote Similarity	0.6626	NPC208364
Remote Similarity	0.6626	NPC188400
Remote Similarity	0.6626	NPC291609
Remote Similarity	0.6623	NPC151781
Remote Similarity	0.6623	NPC298436
Remote Similarity	0.6623	NPC74562
Remote Similarity	0.6623	NPC316181
Remote Similarity	0.662	NPC241025
Remote Similarity	0.662	NPC295158
Remote Similarity	0.6608	NPC187501
Remote Similarity	0.6608	NPC87413
Remote Similarity	0.6594	NPC50562
Remote Similarity	0.6594	NPC477979
Remote Similarity	0.6586	NPC472435
Remote Similarity	0.6581	NPC94842
Remote Similarity	0.6573	NPC320394
Remote Similarity	0.6571	NPC310618
Remote Similarity	0.6565	NPC67658
Remote Similarity	0.6561	NPC209981
Remote Similarity	0.6552	NPC313804
Remote Similarity	0.6552	NPC315804
Remote Similarity	0.6538	NPC478141
Remote Similarity	0.6538	NPC144452
Remote Similarity	0.6537	NPC223189
Remote Similarity	0.6529	NPC470785
Remote Similarity	0.6524	NPC194724
Remote Similarity	0.6522	NPC118228
Remote Similarity	0.652	NPC85879
Remote Similarity	0.652	NPC326930
Remote Similarity	0.652	NPC53255
Remote Similarity	0.652	NPC475301
Remote Similarity	0.6518	NPC173250
Remote Similarity	0.6509	NPC314270
Remote Similarity	0.6508	NPC472436
Remote Similarity	0.6507	NPC191310
Remote Similarity	0.6504	NPC4687
Remote Similarity	0.6502	NPC314222
Remote Similarity	0.6502	NPC196449
Remote Similarity	0.65	NPC109922
Remote Similarity	0.65	NPC329631
Remote Similarity	0.6495	NPC207851
Remote Similarity	0.6494	NPC13603
Remote Similarity	0.6492	NPC203373
Remote Similarity	0.6491	NPC219664
Remote Similarity	0.6488	NPC184680
Remote Similarity	0.6485	NPC474688
Remote Similarity	0.6485	NPC217176
Remote Similarity	0.6484	NPC475190
Remote Similarity	0.6483	NPC179287
Remote Similarity	0.6481	NPC208084
Remote Similarity	0.6481	NPC168209
Remote Similarity	0.6478	NPC324361
Remote Similarity	0.6476	NPC470280
Remote Similarity	0.6475	NPC148889
Remote Similarity	0.6473	NPC41717
Remote Similarity	0.6462	NPC85443
Remote Similarity	0.646	NPC300156
Remote Similarity	0.6453	NPC225279
Remote Similarity	0.6453	NPC174760
Remote Similarity	0.6452	NPC61435
Remote Similarity	0.6447	NPC325297
Remote Similarity	0.6445	NPC84347
Remote Similarity	0.6435	NPC203168
Remote Similarity	0.6432	NPC193238
Remote Similarity	0.6432	NPC244741
Remote Similarity	0.6426	NPC280799
Remote Similarity	0.6422	NPC288349
Remote Similarity	0.6417	NPC473833
Remote Similarity	0.6417	NPC185197
Remote Similarity	0.6416	NPC132539
Remote Similarity	0.6415	NPC283152
Remote Similarity	0.6413	NPC280714
Remote Similarity	0.6409	NPC101312
Remote Similarity	0.6407	NPC236668
Remote Similarity	0.6405	NPC208898
Remote Similarity	0.6404	NPC39679
Remote Similarity	0.6398	NPC243633
Remote Similarity	0.6398	NPC175150
Remote Similarity	0.6397	NPC472434
Remote Similarity	0.6393	NPC129909
Remote Similarity	0.6393	NPC470784
Remote Similarity	0.6393	NPC474183
Remote Similarity	0.6383	NPC323969
Remote Similarity	0.6379	NPC146976
Remote Similarity	0.6378	NPC129897
Remote Similarity	0.6377	NPC118511
Remote Similarity	0.6372	NPC165599
Remote Similarity	0.6371	NPC475533
Remote Similarity	0.6371	NPC72715
Remote Similarity	0.6371	NPC51388
Remote Similarity	0.6367	NPC168922
Remote Similarity	0.6367	NPC328928
Remote Similarity	0.6364	NPC120513
Remote Similarity	0.636	NPC249583
Remote Similarity	0.636	NPC186351
Remote Similarity	0.6357	NPC470042
Remote Similarity	0.6356	NPC198503
Remote Similarity	0.6349	NPC300114
Remote Similarity	0.6349	NPC267853
Remote Similarity	0.6349	NPC260434
Remote Similarity	0.6347	NPC471593
Remote Similarity	0.6345	NPC475315
Remote Similarity	0.6345	NPC324619
Remote Similarity	0.6337	NPC182222
Remote Similarity	0.6337	NPC116701
Remote Similarity	0.6332	NPC287208
Remote Similarity	0.633	NPC238242
Remote Similarity	0.6329	NPC216612
Remote Similarity	0.6325	NPC169402
Remote Similarity	0.6322	NPC244897
Remote Similarity	0.6321	NPC303225
Remote Similarity	0.632	NPC220337
Remote Similarity	0.6316	NPC45190
Remote Similarity	0.6314	NPC150239
Remote Similarity	0.6313	NPC282103
Remote Similarity	0.6313	NPC42591
Remote Similarity	0.6311	NPC57453
Remote Similarity	0.6309	NPC116238
Remote Similarity	0.6308	NPC472168
Remote Similarity	0.6306	NPC135950
Remote Similarity	0.6305	NPC284348
Remote Similarity	0.6304	NPC472752
Remote Similarity	0.6304	NPC230683
Remote Similarity	0.6304	NPC471978
Remote Similarity	0.6301	NPC75544
Remote Similarity	0.6298	NPC303658
Remote Similarity	0.6298	NPC247803
Remote Similarity	0.6296	NPC323752
Remote Similarity	0.6296	NPC172222
Remote Similarity	0.6292	NPC192712
Remote Similarity	0.6291	NPC288943
Remote Similarity	0.629	NPC471546
Remote Similarity	0.629	NPC75179
Remote Similarity	0.6284	NPC311858
Remote Similarity	0.6281	NPC474701
Remote Similarity	0.6281	NPC315062
Remote Similarity	0.6277	NPC123839
Remote Similarity	0.6275	NPC26872
Remote Similarity	0.6275	NPC49672
Remote Similarity	0.6275	NPC476514

Drug Structure

NPD1638 OpenBabel08211701082D 22 23 0 0 0 0 0 0 0 0999 V2000 2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 -3.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 -3.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -2.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -3.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 -4.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 -5.3756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009123
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	309.08
ALogP	1.2415
MLogP	2.45
XLogP	2.966
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	72.56
RO5 Violation	0