NPASS drugs

Drug Information

Drug ID:	NPD1877
Drug Name:	IX207-887
Molecular Formula:	C16H12O3S
Canonical SMILES:	COC1=Cc2ccccc2/C(=CC(=O)O)/c2c1scc2
Standard InCHI:	InChI=1S/C16H12O3S/c1-19-14-8-10-4-2-3-5-11(10)13(9-15(17)18)12-6-7-20-16(12)14/h2-9H,1H3,(H,17,18)/b13-9+
Standard InCHIKey:	XIKRQPKFOKKGGW-UKTHLTGXSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1877

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	137
0.1-0.2	1268
0.2-0.3	2666
0.3-0.4	8946
0.4-0.5	8441
0.5-0.6	8941
0.6-0.7	486
0.7-0.8	5
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	0.7132	NPC32356
Intermediate Similarity	0.7097	NPC472919
Intermediate Similarity	0.7051	NPC145990
Intermediate Similarity	0.704	NPC475086
Intermediate Similarity	0.7008	NPC273837
Remote Similarity	0.6905	NPC37622
Remote Similarity	0.6905	NPC30594
Remote Similarity	0.6864	NPC185501
Remote Similarity	0.6855	NPC472171
Remote Similarity	0.6846	NPC272524
Remote Similarity	0.68	NPC472172
Remote Similarity	0.68	NPC91820
Remote Similarity	0.68	NPC82426
Remote Similarity	0.68	NPC234305
Remote Similarity	0.6797	NPC83628
Remote Similarity	0.6797	NPC265407
Remote Similarity	0.6794	NPC307651
Remote Similarity	0.6719	NPC277788
Remote Similarity	0.6695	NPC304760
Remote Similarity	0.6693	NPC227255
Remote Similarity	0.6693	NPC209632
Remote Similarity	0.6693	NPC288760
Remote Similarity	0.6692	NPC296526
Remote Similarity	0.6667	NPC85493
Remote Similarity	0.6667	NPC281604
Remote Similarity	0.6667	NPC119631
Remote Similarity	0.6641	NPC477251
Remote Similarity	0.664	NPC469481
Remote Similarity	0.6639	NPC173443
Remote Similarity	0.6617	NPC474685
Remote Similarity	0.6617	NPC221877
Remote Similarity	0.6615	NPC79543
Remote Similarity	0.6614	NPC114594
Remote Similarity	0.6614	NPC2518
Remote Similarity	0.661	NPC96625
Remote Similarity	0.6591	NPC265002
Remote Similarity	0.6591	NPC199462
Remote Similarity	0.6587	NPC94343
Remote Similarity	0.6587	NPC173019
Remote Similarity	0.6581	NPC85059
Remote Similarity	0.6581	NPC58616
Remote Similarity	0.6571	NPC246166
Remote Similarity	0.6571	NPC470008
Remote Similarity	0.6571	NPC475082
Remote Similarity	0.6565	NPC133308
Remote Similarity	0.6565	NPC474157
Remote Similarity	0.6565	NPC260818
Remote Similarity	0.6557	NPC23453
Remote Similarity	0.6541	NPC153053
Remote Similarity	0.6538	NPC269023
Remote Similarity	0.6538	NPC99846
Remote Similarity	0.6538	NPC469511
Remote Similarity	0.6538	NPC206341
Remote Similarity	0.6535	NPC89886
Remote Similarity	0.6535	NPC255676
Remote Similarity	0.6535	NPC60679
Remote Similarity	0.6532	NPC474934
Remote Similarity	0.6525	NPC121272
Remote Similarity	0.6515	NPC185840
Remote Similarity	0.6515	NPC321852
Remote Similarity	0.6515	NPC234376
Remote Similarity	0.6512	NPC474376
Remote Similarity	0.6512	NPC136962
Remote Similarity	0.6512	NPC472315
Remote Similarity	0.6512	NPC472316
Remote Similarity	0.6512	NPC37115
Remote Similarity	0.6512	NPC475203
Remote Similarity	0.6508	NPC253746
Remote Similarity	0.6504	NPC5472
Remote Similarity	0.6493	NPC221275
Remote Similarity	0.6493	NPC210092
Remote Similarity	0.6489	NPC75272
Remote Similarity	0.6489	NPC471954
Remote Similarity	0.6484	NPC31786
Remote Similarity	0.6484	NPC472222
Remote Similarity	0.6484	NPC472170
Remote Similarity	0.6484	NPC242913
Remote Similarity	0.6484	NPC171831
Remote Similarity	0.6484	NPC280616
Remote Similarity	0.6484	NPC472221
Remote Similarity	0.6484	NPC85977
Remote Similarity	0.648	NPC229242
Remote Similarity	0.6471	NPC89377
Remote Similarity	0.6462	NPC156648
Remote Similarity	0.6457	NPC45613
Remote Similarity	0.6449	NPC243059
Remote Similarity	0.6449	NPC280827
Remote Similarity	0.6446	NPC240108
Remote Similarity	0.6446	NPC213156
Remote Similarity	0.6444	NPC149691
Remote Similarity	0.6439	NPC473809
Remote Similarity	0.6439	NPC183700
Remote Similarity	0.6439	NPC210089
Remote Similarity	0.6434	NPC127676
Remote Similarity	0.6429	NPC98911
Remote Similarity	0.6429	NPC472318
Remote Similarity	0.6418	NPC237366
Remote Similarity	0.6418	NPC109241
Remote Similarity	0.6418	NPC308744
Remote Similarity	0.6412	NPC17417
Remote Similarity	0.6412	NPC10251
Remote Similarity	0.6412	NPC474364
Remote Similarity	0.6406	NPC304638
Remote Similarity	0.6397	NPC190298
Remote Similarity	0.6391	NPC139946
Remote Similarity	0.6391	NPC270699
Remote Similarity	0.6391	NPC474314
Remote Similarity	0.6391	NPC82899
Remote Similarity	0.6385	NPC119271
Remote Similarity	0.6371	NPC130398
Remote Similarity	0.637	NPC474408
Remote Similarity	0.637	NPC306740
Remote Similarity	0.637	NPC41851
Remote Similarity	0.637	NPC7012
Remote Similarity	0.6364	NPC220893
Remote Similarity	0.6364	NPC251854
Remote Similarity	0.6364	NPC2751
Remote Similarity	0.6364	NPC190955
Remote Similarity	0.6364	NPC214067
Remote Similarity	0.6364	NPC93084
Remote Similarity	0.6364	NPC196246
Remote Similarity	0.635	NPC45794
Remote Similarity	0.635	NPC263754
Remote Similarity	0.635	NPC183154
Remote Similarity	0.6349	NPC154517
Remote Similarity	0.6343	NPC128368
Remote Similarity	0.6338	NPC295664
Remote Similarity	0.6336	NPC56493
Remote Similarity	0.6336	NPC260952
Remote Similarity	0.6331	NPC988
Remote Similarity	0.6331	NPC232958
Remote Similarity	0.6331	NPC289432
Remote Similarity	0.6328	NPC60373
Remote Similarity	0.6328	NPC154905
Remote Similarity	0.6328	NPC304873
Remote Similarity	0.6328	NPC25458
Remote Similarity	0.6324	NPC216387
Remote Similarity	0.6316	NPC305912
Remote Similarity	0.6316	NPC477247
Remote Similarity	0.6316	NPC476003
Remote Similarity	0.6316	NPC1082
Remote Similarity	0.6312	NPC46634
Remote Similarity	0.6312	NPC325301
Remote Similarity	0.6308	NPC243677
Remote Similarity	0.6308	NPC105899
Remote Similarity	0.6304	NPC254233
Remote Similarity	0.6299	NPC203925
Remote Similarity	0.6299	NPC325497
Remote Similarity	0.6299	NPC275104
Remote Similarity	0.6299	NPC217621
Remote Similarity	0.6299	NPC80115
Remote Similarity	0.6299	NPC171843
Remote Similarity	0.6296	NPC176730
Remote Similarity	0.6296	NPC477411
Remote Similarity	0.6296	NPC123175
Remote Similarity	0.6296	NPC87069
Remote Similarity	0.6288	NPC470039
Remote Similarity	0.6288	NPC469636
Remote Similarity	0.6288	NPC201959
Remote Similarity	0.6288	NPC318327
Remote Similarity	0.6286	NPC131868
Remote Similarity	0.6286	NPC144547
Remote Similarity	0.6284	NPC185777
Remote Similarity	0.6279	NPC179686
Remote Similarity	0.6279	NPC301943
Remote Similarity	0.6279	NPC474365
Remote Similarity	0.6277	NPC128249
Remote Similarity	0.6271	NPC172984
Remote Similarity	0.627	NPC270654
Remote Similarity	0.627	NPC249912
Remote Similarity	0.627	NPC276775
Remote Similarity	0.627	NPC92754
Remote Similarity	0.627	NPC325499
Remote Similarity	0.6269	NPC79496
Remote Similarity	0.6269	NPC158282
Remote Similarity	0.6269	NPC66208
Remote Similarity	0.6268	NPC248786
Remote Similarity	0.626	NPC113457
Remote Similarity	0.626	NPC326447
Remote Similarity	0.6259	NPC20230
Remote Similarity	0.6259	NPC472593
Remote Similarity	0.6259	NPC191395
Remote Similarity	0.6259	NPC38181
Remote Similarity	0.625	NPC70624
Remote Similarity	0.625	NPC51292
Remote Similarity	0.625	NPC42211
Remote Similarity	0.625	NPC474211
Remote Similarity	0.625	NPC81808
Remote Similarity	0.625	NPC469509
Remote Similarity	0.625	NPC294941
Remote Similarity	0.625	NPC228936
Remote Similarity	0.6241	NPC174099
Remote Similarity	0.6241	NPC234639
Remote Similarity	0.6241	NPC251259
Remote Similarity	0.6239	NPC133050
Remote Similarity	0.6233	NPC131684
Remote Similarity	0.6232	NPC122117
Remote Similarity	0.6232	NPC76308
Remote Similarity	0.6232	NPC240664
Remote Similarity	0.6232	NPC325295

Drug Structure

NPD1877 OpenBabel08211701392D 21 23 0 0 0 0 0 0 0 0999 V2000 1.1667 2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 -0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 -0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 -2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 -3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -1.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8013 1.8170 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 5.2665 -1.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016647
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	284.05
ALogP	0.4855
MLogP	2.78
XLogP	4.987
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	74.77
RO5 Violation	0