NPASS drugs

Drug Information

Drug ID:	NPD9470
Drug Name:
Molecular Formula:	C8H6Cl5NO2
Canonical SMILES:	COc1nc(c(c(c1Cl)OC)Cl)C(Cl)(Cl)Cl
Standard InCHI:	InChI=1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3
Standard InCHIKey:	DZVPGIORVGSQMC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9470

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	503
0.1-0.2	11222
0.2-0.3	3953
0.3-0.4	11871
0.4-0.5	2836
0.5-0.6	447
0.6-0.7	58
0.7-0.8	0
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
Remote Similarity	0.6948	NPC471594
Remote Similarity	0.6948	NPC471596
Remote Similarity	0.6903	NPC280853
Remote Similarity	0.6859	NPC245657
Remote Similarity	0.6859	NPC285016
Remote Similarity	0.6835	NPC471598
Remote Similarity	0.6748	NPC26872
Remote Similarity	0.6747	NPC285635
Remote Similarity	0.6744	NPC194724
Remote Similarity	0.6705	NPC283152
Remote Similarity	0.6647	NPC288943
Remote Similarity	0.6627	NPC26850
Remote Similarity	0.6607	NPC177404
Remote Similarity	0.657	NPC258773
Remote Similarity	0.655	NPC1527
Remote Similarity	0.6517	NPC62069
Remote Similarity	0.648	NPC42591
Remote Similarity	0.6471	NPC263439
Remote Similarity	0.6416	NPC476518
Remote Similarity	0.6409	NPC66083
Remote Similarity	0.6379	NPC14651
Remote Similarity	0.6379	NPC121658
Remote Similarity	0.6354	NPC61350
Remote Similarity	0.6313	NPC118776
Remote Similarity	0.6304	NPC469390
Remote Similarity	0.6279	NPC118511
Remote Similarity	0.627	NPC114335
Remote Similarity	0.627	NPC280964
Remote Similarity	0.627	NPC141915
Remote Similarity	0.625	NPC111624
Remote Similarity	0.6242	NPC161292
Remote Similarity	0.6237	NPC79293
Remote Similarity	0.6237	NPC279401
Remote Similarity	0.6237	NPC41382
Remote Similarity	0.6235	NPC132680
Remote Similarity	0.6235	NPC269919
Remote Similarity	0.6201	NPC472168
Remote Similarity	0.6176	NPC166655
Remote Similarity	0.6167	NPC222592
Remote Similarity	0.6167	NPC168486
Remote Similarity	0.6162	NPC471593
Remote Similarity	0.6159	NPC470403
Remote Similarity	0.6159	NPC470404
Remote Similarity	0.6159	NPC470394
Remote Similarity	0.6154	NPC320394
Remote Similarity	0.6138	NPC224928
Remote Similarity	0.6133	NPC470474
Remote Similarity	0.6133	NPC219963
Remote Similarity	0.6133	NPC266551
Remote Similarity	0.6133	NPC161887
Remote Similarity	0.6124	NPC312872
Remote Similarity	0.6118	NPC63562
Remote Similarity	0.6108	NPC110741
Remote Similarity	0.6095	NPC153769
Remote Similarity	0.6084	NPC470395
Remote Similarity	0.6047	NPC116573
Remote Similarity	0.6033	NPC20249
Remote Similarity	0.6	NPC204385
Remote Similarity	0.5979	NPC66815
Remote Similarity	0.5978	NPC84478
Remote Similarity	0.5977	NPC63338
Remote Similarity	0.5977	NPC322976
Remote Similarity	0.5977	NPC324203
Remote Similarity	0.5968	NPC206251
Remote Similarity	0.5968	NPC74382
Remote Similarity	0.5965	NPC36168
Remote Similarity	0.5918	NPC164374
Remote Similarity	0.5918	NPC137929
Remote Similarity	0.5917	NPC257142
Remote Similarity	0.5909	NPC211187
Remote Similarity	0.5906	NPC284348
Remote Similarity	0.5904	NPC60553
Remote Similarity	0.5888	NPC304183
Remote Similarity	0.587	NPC206201
Remote Similarity	0.587	NPC474798
Remote Similarity	0.5867	NPC469440
Remote Similarity	0.5858	NPC220523
Remote Similarity	0.5852	NPC79911
Remote Similarity	0.5851	NPC224327
Remote Similarity	0.5847	NPC149402
Remote Similarity	0.5842	NPC133140
Remote Similarity	0.5842	NPC195268
Remote Similarity	0.5838	NPC176127
Remote Similarity	0.582	NPC134079
Remote Similarity	0.5812	NPC289786
Remote Similarity	0.5812	NPC226202
Remote Similarity	0.5795	NPC25899
Remote Similarity	0.5795	NPC120798
Remote Similarity	0.5781	NPC131017
Remote Similarity	0.5778	NPC256828
Remote Similarity	0.5771	NPC219664
Remote Similarity	0.5771	NPC269367
Remote Similarity	0.5765	NPC31930
Remote Similarity	0.5759	NPC469961
Remote Similarity	0.5751	NPC473053
Remote Similarity	0.5739	NPC84508
Remote Similarity	0.5733	NPC264782
Remote Similarity	0.573	NPC473057
Remote Similarity	0.5722	NPC70956
Remote Similarity	0.5722	NPC156059
Remote Similarity	0.5722	NPC243834
Remote Similarity	0.5722	NPC267928
Remote Similarity	0.5714	NPC329747
Remote Similarity	0.5714	NPC203168
Remote Similarity	0.5714	NPC315957
Remote Similarity	0.5692	NPC72211
Remote Similarity	0.5686	NPC140888
Remote Similarity	0.5685	NPC470586
Remote Similarity	0.5685	NPC232727
Remote Similarity	0.5684	NPC242928
Remote Similarity	0.5678	NPC36229
Remote Similarity	0.5678	NPC476581
Remote Similarity	0.5678	NPC16452
Remote Similarity	0.5674	NPC48192
Remote Similarity	0.5672	NPC308392
Remote Similarity	0.567	NPC13880
Remote Similarity	0.5667	NPC108469
Remote Similarity	0.5663	NPC476578
Remote Similarity	0.5663	NPC4071
Remote Similarity	0.5663	NPC476582
Remote Similarity	0.566	NPC151489
Remote Similarity	0.5659	NPC16066
Remote Similarity	0.5652	NPC197141
Remote Similarity	0.565	NPC472111
Remote Similarity	0.565	NPC471736
Remote Similarity	0.5638	NPC55038
Remote Similarity	0.5638	NPC226914
Remote Similarity	0.5635	NPC477019
Remote Similarity	0.5635	NPC11017
Remote Similarity	0.5628	NPC317572
Remote Similarity	0.5619	NPC205934
Remote Similarity	0.5619	NPC43787
Remote Similarity	0.561	NPC474594
Remote Similarity	0.5602	NPC296527
Remote Similarity	0.56	NPC285558

Drug Structure

External Identifiers

TTD	DIB005563
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60203
ChEBI
CAS Number

Drug Properties

Molecular Weight	322.88
ALogP	3.0732
MLogP	1.46
XLogP	3.114
HDA	1
HBD	0
Rotatable Bonds	10
TPSA	31.35
RO5 Violation	0