NPASS drugs

Drug Information

Drug ID:	NPD408
Drug Name:	Chlorquinaldol
Molecular Formula:	C10H7Cl2NO
Canonical SMILES:	Cc1ccc2c(n1)c(O)c(cc2Cl)Cl
Standard InCHI:	InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3
Standard InCHIKey:	GPTXWRGISTZRIO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD408

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	535
0.1-0.2	5193
0.2-0.3	8030
0.3-0.4	11266
0.4-0.5	4092
0.5-0.6	1438
0.6-0.7	318
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	0.7978	NPC314940
Intermediate Similarity	0.7978	NPC473764
Intermediate Similarity	0.7676	NPC478032
Intermediate Similarity	0.7654	NPC118511
Intermediate Similarity	0.7637	NPC252590
Intermediate Similarity	0.7624	NPC44161
Intermediate Similarity	0.7544	NPC60553
Intermediate Similarity	0.7513	NPC42591
Intermediate Similarity	0.7358	NPC144381
Intermediate Similarity	0.7333	NPC230403
Intermediate Similarity	0.715	NPC476167
Intermediate Similarity	0.7128	NPC230805
Intermediate Similarity	0.7113	NPC314573
Intermediate Similarity	0.71	NPC192315
Intermediate Similarity	0.701	NPC156059
Intermediate Similarity	0.7006	NPC470404
Intermediate Similarity	0.7006	NPC470403
Intermediate Similarity	0.7006	NPC470394
Remote Similarity	0.6978	NPC26872
Remote Similarity	0.6927	NPC470395
Remote Similarity	0.6923	NPC153769
Remote Similarity	0.6891	NPC88363
Remote Similarity	0.6875	NPC288943
Remote Similarity	0.6875	NPC477111
Remote Similarity	0.6865	NPC26850
Remote Similarity	0.686	NPC477113
Remote Similarity	0.6851	NPC257142
Remote Similarity	0.6839	NPC283152
Remote Similarity	0.6837	NPC55038
Remote Similarity	0.6818	NPC66083
Remote Similarity	0.6814	NPC128823
Remote Similarity	0.6804	NPC149402
Remote Similarity	0.6796	NPC161292
Remote Similarity	0.6791	NPC322644
Remote Similarity	0.6791	NPC120798
Remote Similarity	0.6784	NPC242928
Remote Similarity	0.6755	NPC79911
Remote Similarity	0.6753	NPC184964
Remote Similarity	0.6739	NPC284348
Remote Similarity	0.6736	NPC312872
Remote Similarity	0.6735	NPC474798
Remote Similarity	0.6718	NPC72980
Remote Similarity	0.6715	NPC66815
Remote Similarity	0.6702	NPC278874
Remote Similarity	0.6684	NPC474409
Remote Similarity	0.6667	NPC47298
Remote Similarity	0.6667	NPC177404
Remote Similarity	0.6667	NPC315214
Remote Similarity	0.6667	NPC283117
Remote Similarity	0.6667	NPC204717
Remote Similarity	0.6667	NPC224632
Remote Similarity	0.6667	NPC62069
Remote Similarity	0.6649	NPC303225
Remote Similarity	0.6633	NPC314002
Remote Similarity	0.6632	NPC476688
Remote Similarity	0.6632	NPC159319
Remote Similarity	0.6632	NPC32028
Remote Similarity	0.6632	NPC476686
Remote Similarity	0.6632	NPC105758
Remote Similarity	0.6631	NPC141353
Remote Similarity	0.6631	NPC477889
Remote Similarity	0.6617	NPC246700
Remote Similarity	0.6617	NPC128751
Remote Similarity	0.6616	NPC212535
Remote Similarity	0.6616	NPC220765
Remote Similarity	0.6616	NPC133306
Remote Similarity	0.6603	NPC475774
Remote Similarity	0.66	NPC171171
Remote Similarity	0.6598	NPC208060
Remote Similarity	0.6596	NPC116573
Remote Similarity	0.6584	NPC106833
Remote Similarity	0.6584	NPC469497
Remote Similarity	0.6584	NPC471593
Remote Similarity	0.6583	NPC190007
Remote Similarity	0.6574	NPC477110
Remote Similarity	0.657	NPC476175
Remote Similarity	0.6566	NPC144114
Remote Similarity	0.6558	NPC140888
Remote Similarity	0.6557	NPC18348
Remote Similarity	0.6556	NPC280853
Remote Similarity	0.6555	NPC470678
Remote Similarity	0.655	NPC94943
Remote Similarity	0.6548	NPC42979
Remote Similarity	0.6546	NPC158129
Remote Similarity	0.6542	NPC294375
Remote Similarity	0.6541	NPC288445
Remote Similarity	0.6531	NPC224764
Remote Similarity	0.6528	NPC118228
Remote Similarity	0.6524	NPC476098
Remote Similarity	0.6524	NPC476138
Remote Similarity	0.6524	NPC245816
Remote Similarity	0.6519	NPC245657
Remote Similarity	0.6519	NPC285016
Remote Similarity	0.65	NPC471596
Remote Similarity	0.65	NPC320394
Remote Similarity	0.6498	NPC8022
Remote Similarity	0.6498	NPC470799
Remote Similarity	0.6497	NPC293472
Remote Similarity	0.6495	NPC164664
Remote Similarity	0.649	NPC280714
Remote Similarity	0.6482	NPC192270
Remote Similarity	0.6482	NPC206201
Remote Similarity	0.648	NPC95898
Remote Similarity	0.6473	NPC90229
Remote Similarity	0.6473	NPC474188
Remote Similarity	0.6468	NPC293151
Remote Similarity	0.6462	NPC304183
Remote Similarity	0.6459	NPC249040
Remote Similarity	0.6456	NPC276517
Remote Similarity	0.6449	NPC209769
Remote Similarity	0.6447	NPC150048
Remote Similarity	0.6447	NPC203754
Remote Similarity	0.6439	NPC99666
Remote Similarity	0.6438	NPC174576
Remote Similarity	0.6436	NPC204385
Remote Similarity	0.6436	NPC194040
Remote Similarity	0.6432	NPC220523
Remote Similarity	0.6429	NPC259545
Remote Similarity	0.6429	NPC471294
Remote Similarity	0.6415	NPC118832
Remote Similarity	0.6415	NPC165349
Remote Similarity	0.6415	NPC329708
Remote Similarity	0.6415	NPC47059
Remote Similarity	0.6415	NPC274291
Remote Similarity	0.6415	NPC264166
Remote Similarity	0.6414	NPC96890
Remote Similarity	0.6413	NPC471598
Remote Similarity	0.641	NPC126481
Remote Similarity	0.6408	NPC329541
Remote Similarity	0.6408	NPC475190
Remote Similarity	0.6406	NPC471177
Remote Similarity	0.6406	NPC124542
Remote Similarity	0.6406	NPC59779
Remote Similarity	0.6402	NPC63562
Remote Similarity	0.64	NPC477891
Remote Similarity	0.64	NPC314394
Remote Similarity	0.6394	NPC153042
Remote Similarity	0.6384	NPC103687
Remote Similarity	0.6384	NPC132631
Remote Similarity	0.6373	NPC110741
Remote Similarity	0.6368	NPC176127
Remote Similarity	0.6368	NPC223427
Remote Similarity	0.6364	NPC134586
Remote Similarity	0.6364	NPC173080
Remote Similarity	0.6364	NPC288785
Remote Similarity	0.6359	NPC324149
Remote Similarity	0.6359	NPC477890
Remote Similarity	0.6355	NPC61350
Remote Similarity	0.6354	NPC25899
Remote Similarity	0.635	NPC478023
Remote Similarity	0.6343	NPC5145
Remote Similarity	0.6341	NPC3715
Remote Similarity	0.634	NPC471178
Remote Similarity	0.6338	NPC470500
Remote Similarity	0.6338	NPC475070
Remote Similarity	0.6335	NPC132680
Remote Similarity	0.6335	NPC269919
Remote Similarity	0.6335	NPC473179
Remote Similarity	0.6332	NPC211997
Remote Similarity	0.6331	NPC148140
Remote Similarity	0.6329	NPC79293
Remote Similarity	0.6329	NPC279401
Remote Similarity	0.6326	NPC61637
Remote Similarity	0.6324	NPC46580
Remote Similarity	0.6321	NPC211813
Remote Similarity	0.6319	NPC471594
Remote Similarity	0.6316	NPC77555
Remote Similarity	0.6316	NPC267928
Remote Similarity	0.6308	NPC475841
Remote Similarity	0.6308	NPC474145
Remote Similarity	0.6307	NPC278451
Remote Similarity	0.63	NPC232340
Remote Similarity	0.6298	NPC326634
Remote Similarity	0.6295	NPC51388
Remote Similarity	0.6294	NPC81561
Remote Similarity	0.629	NPC184408
Remote Similarity	0.6289	NPC473057
Remote Similarity	0.6289	NPC97367
Remote Similarity	0.6287	NPC48938
Remote Similarity	0.6287	NPC471785
Remote Similarity	0.6287	NPC272375
Remote Similarity	0.6286	NPC306376
Remote Similarity	0.6284	NPC203168
Remote Similarity	0.6283	NPC476464
Remote Similarity	0.628	NPC469961
Remote Similarity	0.628	NPC141915
Remote Similarity	0.628	NPC114335
Remote Similarity	0.628	NPC280964
Remote Similarity	0.6279	NPC53344
Remote Similarity	0.6273	NPC142901
Remote Similarity	0.6269	NPC322976
Remote Similarity	0.6269	NPC168486
Remote Similarity	0.6269	NPC222592
Remote Similarity	0.6269	NPC249662
Remote Similarity	0.6269	NPC63338
Remote Similarity	0.6269	NPC324203
Remote Similarity	0.6268	NPC222018
Remote Similarity	0.6267	NPC179287
Remote Similarity	0.6267	NPC166655
Remote Similarity	0.6267	NPC219664

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	226.99
ALogP	1.4678
MLogP	2.12
XLogP	2.543
HDA	1
HBD	1
Rotatable Bonds	4
TPSA	33.12
RO5 Violation	0