NPASS drugs

Drug Information

Drug ID:	NPD2765
Drug Name:	Econazole Nitrate
Molecular Formula:	C18H15Cl3N2O.HNO3
Canonical SMILES:	Clc1ccc(cc1)COC(c1ccc(cc1Cl)Cl)Cn1cncc1.ON(=O)=O
Standard InCHI:	InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)
Standard InCHIKey:	DDXORDQKGIZAME-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2765

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	409
0.1-0.2	2824
0.2-0.3	9852
0.3-0.4	13269
0.4-0.5	3966
0.5-0.6	550
0.6-0.7	19
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	0.7583	NPC471614
Remote Similarity	0.6603	NPC242923
Remote Similarity	0.6488	NPC54537
Remote Similarity	0.6389	NPC308906
Remote Similarity	0.6376	NPC228206
Remote Similarity	0.6359	NPC469975
Remote Similarity	0.6275	NPC280638
Remote Similarity	0.625	NPC282531
Remote Similarity	0.619	NPC477796
Remote Similarity	0.619	NPC477795
Remote Similarity	0.619	NPC477805
Remote Similarity	0.619	NPC477806
Remote Similarity	0.615	NPC284678
Remote Similarity	0.6147	NPC12100
Remote Similarity	0.6106	NPC160666
Remote Similarity	0.6068	NPC198673
Remote Similarity	0.6036	NPC17305
Remote Similarity	0.6029	NPC168911
Remote Similarity	0.6019	NPC113369
Remote Similarity	0.6017	NPC30540
Remote Similarity	0.5963	NPC471603
Remote Similarity	0.596	NPC317054
Remote Similarity	0.5952	NPC239954
Remote Similarity	0.5951	NPC472289
Remote Similarity	0.5928	NPC238945
Remote Similarity	0.5903	NPC323244
Remote Similarity	0.5874	NPC250178
Remote Similarity	0.5829	NPC267928
Remote Similarity	0.5801	NPC328924
Remote Similarity	0.5784	NPC48938
Remote Similarity	0.5773	NPC477591
Remote Similarity	0.5764	NPC107160
Remote Similarity	0.5758	NPC21461
Remote Similarity	0.5748	NPC19872
Remote Similarity	0.5728	NPC212213
Remote Similarity	0.5708	NPC287208
Remote Similarity	0.5707	NPC471312
Remote Similarity	0.5707	NPC471609
Remote Similarity	0.5702	NPC56271
Remote Similarity	0.5689	NPC467439
Remote Similarity	0.5685	NPC475998
Remote Similarity	0.5668	NPC476138
Remote Similarity	0.5668	NPC245816
Remote Similarity	0.5665	NPC211997
Remote Similarity	0.5664	NPC136924
Remote Similarity	0.5647	NPC115595
Remote Similarity	0.5645	NPC315348
Remote Similarity	0.5645	NPC32002
Remote Similarity	0.5631	NPC54981
Remote Similarity	0.5628	NPC150447
Remote Similarity	0.5622	NPC315062
Remote Similarity	0.5616	NPC134586
Remote Similarity	0.5608	NPC471323

Drug Structure

NPD2765 OpenBabel08211702552D 29 30 0 0 1 0 0 0 0 0999 V2000 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -4.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 -4.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -5.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 2 0 0 0 0 2 4 2 0 0 0 0 2 13 1 0 0 0 0 3 14 2 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	380.02
ALogP	2.0648
MLogP	2.78
XLogP	4.815
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	27.05
RO5 Violation	0