NPASS drugs

Drug Information

Drug ID:	NPD2741
Drug Name:	Isoconazole
Molecular Formula:	C18H14Cl4N2O
Canonical SMILES:	Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1c(Cl)cccc1Cl
Standard InCHI:	InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2
Standard InCHIKey:	MPIPASJGOJYODL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2741

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	422
0.1-0.2	2879
0.2-0.3	9810
0.3-0.4	13374
0.4-0.5	3886
0.5-0.6	501
0.6-0.7	17
0.7-0.8	1
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	0.7547	NPC471614
Remote Similarity	0.6571	NPC242923
Remote Similarity	0.6456	NPC54537
Remote Similarity	0.6359	NPC308906
Remote Similarity	0.6348	NPC228206
Remote Similarity	0.6324	NPC469975
Remote Similarity	0.6244	NPC280638
Remote Similarity	0.6216	NPC282531
Remote Similarity	0.6164	NPC477806
Remote Similarity	0.6164	NPC477805
Remote Similarity	0.6164	NPC477796
Remote Similarity	0.6164	NPC477795
Remote Similarity	0.6119	NPC284678
Remote Similarity	0.6119	NPC12100
Remote Similarity	0.6079	NPC160666
Remote Similarity	0.6039	NPC198673
Remote Similarity	0.6009	NPC17305
Remote Similarity	0.6	NPC168911
Remote Similarity	0.5991	NPC30540
Remote Similarity	0.5991	NPC113369
Remote Similarity	0.5936	NPC471603
Remote Similarity	0.593	NPC317054
Remote Similarity	0.5924	NPC239954
Remote Similarity	0.5922	NPC472289
Remote Similarity	0.5901	NPC238945
Remote Similarity	0.5877	NPC323244
Remote Similarity	0.5848	NPC250178
Remote Similarity	0.5802	NPC267928
Remote Similarity	0.5776	NPC328924
Remote Similarity	0.5756	NPC48938
Remote Similarity	0.5744	NPC477591
Remote Similarity	0.5739	NPC107160
Remote Similarity	0.5733	NPC21461
Remote Similarity	0.5721	NPC19872
Remote Similarity	0.5701	NPC212213
Remote Similarity	0.5682	NPC287208
Remote Similarity	0.568	NPC471609
Remote Similarity	0.5679	NPC56271
Remote Similarity	0.5676	NPC471312
Remote Similarity	0.5664	NPC467439
Remote Similarity	0.5657	NPC475998
Remote Similarity	0.5642	NPC476138
Remote Similarity	0.5642	NPC245816
Remote Similarity	0.5639	NPC136924
Remote Similarity	0.5637	NPC211997
Remote Similarity	0.5622	NPC115595
Remote Similarity	0.5615	NPC32002
Remote Similarity	0.5615	NPC315348
Remote Similarity	0.5605	NPC54981
Remote Similarity	0.5605	NPC150447

Drug Structure

NPD2741 OpenBabel08211702552D 25 27 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 2.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 15 1 0 0 0 0 3 16 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 23 2 0 0 0 0 11 24 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08943
ChEMBL	CHEMBL1571863
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04624
PubChem CID
ChEBI	83667
CAS Number	27523-40-6

Drug Properties

Molecular Weight	413.99
ALogP	2.8091
MLogP	2.67
XLogP	4.911
HDA	3
HBD	0
Rotatable Bonds	10
TPSA	27.05
RO5 Violation	0