NPASS drugs

Drug Information

Drug ID:	NPD9685
Drug Name:	Haloprogin
Molecular Formula:	C9H4Cl3IO
Canonical SMILES:	Clc1cc(Cl)c(cc1OCC#CI)Cl
Standard InCHI:	InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2
Standard InCHIKey:	CTETYYAZBPJBHE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9685

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	620
0.1-0.2	6862
0.2-0.3	8758
0.3-0.4	6388
0.4-0.5	7784
0.5-0.6	443
0.6-0.7	31
0.7-0.8	4
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	0.7705	NPC161768
Intermediate Similarity	0.7642	NPC204617
Intermediate Similarity	0.746	NPC205213
Intermediate Similarity	0.7458	NPC175931
Remote Similarity	0.697	NPC235370
Remote Similarity	0.693	NPC174048
Remote Similarity	0.693	NPC322888
Remote Similarity	0.6903	NPC63479
Remote Similarity	0.6528	NPC45134
Remote Similarity	0.6528	NPC258837
Remote Similarity	0.6528	NPC72636
Remote Similarity	0.6496	NPC8058
Remote Similarity	0.6475	NPC246991
Remote Similarity	0.646	NPC125306
Remote Similarity	0.641	NPC318429
Remote Similarity	0.6383	NPC193334
Remote Similarity	0.6338	NPC139335
Remote Similarity	0.6324	NPC90577
Remote Similarity	0.6316	NPC38459
Remote Similarity	0.6316	NPC33756
Remote Similarity	0.6306	NPC124576
Remote Similarity	0.6174	NPC23837
Remote Similarity	0.6131	NPC14287
Remote Similarity	0.6103	NPC67791
Remote Similarity	0.6098	NPC95755
Remote Similarity	0.6098	NPC313918
Remote Similarity	0.609	NPC282294
Remote Similarity	0.6087	NPC27198
Remote Similarity	0.6087	NPC151237
Remote Similarity	0.6067	NPC142803
Remote Similarity	0.6048	NPC314803
Remote Similarity	0.6048	NPC471576
Remote Similarity	0.6048	NPC132725
Remote Similarity	0.6017	NPC206876
Remote Similarity	0.6	NPC33402
Remote Similarity	0.5966	NPC47422
Remote Similarity	0.5952	NPC51633
Remote Similarity	0.5917	NPC99886
Remote Similarity	0.5917	NPC177844
Remote Similarity	0.5917	NPC8002
Remote Similarity	0.5917	NPC302546
Remote Similarity	0.5917	NPC259134
Remote Similarity	0.5912	NPC56379
Remote Similarity	0.5906	NPC192596
Remote Similarity	0.589	NPC66643
Remote Similarity	0.589	NPC273984
Remote Similarity	0.5868	NPC71853
Remote Similarity	0.5859	NPC38079
Remote Similarity	0.5859	NPC108875
Remote Similarity	0.5859	NPC283546
Remote Similarity	0.5855	NPC182475
Remote Similarity	0.5852	NPC244403
Remote Similarity	0.5833	NPC157213
Remote Similarity	0.582	NPC321956
Remote Similarity	0.5814	NPC128730
Remote Similarity	0.5814	NPC17537
Remote Similarity	0.5814	NPC470393
Remote Similarity	0.5814	NPC8302
Remote Similarity	0.5814	NPC473855
Remote Similarity	0.5794	NPC307039
Remote Similarity	0.5789	NPC266932
Remote Similarity	0.5769	NPC473653
Remote Similarity	0.5769	NPC41594
Remote Similarity	0.5769	NPC176971
Remote Similarity	0.5769	NPC326801
Remote Similarity	0.5748	NPC107101
Remote Similarity	0.5746	NPC115379
Remote Similarity	0.5726	NPC471581
Remote Similarity	0.5725	NPC258171
Remote Similarity	0.5725	NPC157473
Remote Similarity	0.5725	NPC194034
Remote Similarity	0.5725	NPC151530
Remote Similarity	0.5724	NPC252901
Remote Similarity	0.5704	NPC301735
Remote Similarity	0.5704	NPC91452
Remote Similarity	0.5703	NPC307425
Remote Similarity	0.5695	NPC475423
Remote Similarity	0.5682	NPC291837
Remote Similarity	0.5674	NPC42644
Remote Similarity	0.5669	NPC100870
Remote Similarity	0.5659	NPC319933
Remote Similarity	0.5659	NPC179686
Remote Similarity	0.5658	NPC86087
Remote Similarity	0.5652	NPC142042
Remote Similarity	0.5639	NPC149545
Remote Similarity	0.5625	NPC13755
Remote Similarity	0.5612	NPC15350
Remote Similarity	0.56	NPC114325
Remote Similarity	0.56	NPC16649

Drug Structure

External Identifiers

TTD	DAP001332
DrugBank	DB00793
ChEMBL	CHEMBL1289
IUPHAR/BPS
PharmaGKB	PA164768737
KEGG Drug	D00339
PubChem CID	3561
ChEBI	5614
CAS Number	777-11-7

Drug Properties

Molecular Weight	359.84
ALogP	3.1029
MLogP	1.9
XLogP	4.138
HDA	0
HBD	0
Rotatable Bonds	5
TPSA	9.23
RO5 Violation	0