NPASS drugs

Drug Information

Drug ID:	NPD2725
Drug Name:	Oxiconazole Nitrate
Molecular Formula:	C18H13Cl4N3O.HNO3
Canonical SMILES:	Clc1ccc(c(c1)Cl)CO/N=C(/c1ccc(cc1Cl)Cl)Cn1cncc1.ON(=O)=O
Standard InCHI:	InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4)/b24-18+;
Standard InCHIKey:	WVNOAGNOIPTWPT-NDUABGMUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2725

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	471
0.1-0.2	4703
0.2-0.3	10333
0.3-0.4	11664
0.4-0.5	2912
0.5-0.6	786
0.6-0.7	21
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	0.6927	NPC471614
Remote Similarity	0.6685	NPC282531
Remote Similarity	0.6614	NPC317054
Remote Similarity	0.6519	NPC469975
Remote Similarity	0.6507	NPC242923
Remote Similarity	0.6471	NPC54537
Remote Similarity	0.6414	NPC472289
Remote Similarity	0.6321	NPC471603
Remote Similarity	0.6296	NPC308906
Remote Similarity	0.6257	NPC477591
Remote Similarity	0.6176	NPC280638
Remote Similarity	0.6162	NPC471609
Remote Similarity	0.6145	NPC315348
Remote Similarity	0.6145	NPC32002
Remote Similarity	0.608	NPC48938
Remote Similarity	0.6075	NPC113369
Remote Similarity	0.6055	NPC12100
Remote Similarity	0.605	NPC284678
Remote Similarity	0.6034	NPC471312
Remote Similarity	0.6031	NPC164664
Remote Similarity	0.6	NPC114209
Remote Similarity	0.5991	NPC282247
Remote Similarity	0.5956	NPC323244
Remote Similarity	0.5946	NPC17305
Remote Similarity	0.5909	NPC238945
Remote Similarity	0.5894	NPC198673
Remote Similarity	0.5888	NPC208060
Remote Similarity	0.5871	NPC477891
Remote Similarity	0.5867	NPC116961
Remote Similarity	0.5862	NPC30540
Remote Similarity	0.5857	NPC168911
Remote Similarity	0.5857	NPC474916
Remote Similarity	0.5855	NPC225018
Remote Similarity	0.5855	NPC470203
Remote Similarity	0.5852	NPC328924
Remote Similarity	0.5845	NPC324149
Remote Similarity	0.5833	NPC300238
Remote Similarity	0.583	NPC477805
Remote Similarity	0.583	NPC477806
Remote Similarity	0.583	NPC477795
Remote Similarity	0.583	NPC477796
Remote Similarity	0.5829	NPC470111
Remote Similarity	0.5826	NPC54981
Remote Similarity	0.5825	NPC102423
Remote Similarity	0.581	NPC267928
Remote Similarity	0.5805	NPC228206
Remote Similarity	0.5803	NPC470204
Remote Similarity	0.5803	NPC131718
Remote Similarity	0.5787	NPC39092
Remote Similarity	0.5785	NPC250178
Remote Similarity	0.5782	NPC239954
Remote Similarity	0.5782	NPC212213
Remote Similarity	0.5775	NPC469308
Remote Similarity	0.5754	NPC256893
Remote Similarity	0.5752	NPC130570
Remote Similarity	0.5751	NPC293487
Remote Similarity	0.5748	NPC473761
Remote Similarity	0.5746	NPC107160
Remote Similarity	0.5744	NPC478182
Remote Similarity	0.5739	NPC160666
Remote Similarity	0.5736	NPC278874
Remote Similarity	0.5729	NPC476464
Remote Similarity	0.5728	NPC254762
Remote Similarity	0.5714	NPC144114
Remote Similarity	0.5707	NPC32534
Remote Similarity	0.57	NPC469938
Remote Similarity	0.5699	NPC129721
Remote Similarity	0.5694	NPC470505
Remote Similarity	0.5694	NPC470500
Remote Similarity	0.5692	NPC59779
Remote Similarity	0.5692	NPC124542
Remote Similarity	0.5692	NPC224632
Remote Similarity	0.5692	NPC471177
Remote Similarity	0.5688	NPC71238
Remote Similarity	0.5685	NPC478183
Remote Similarity	0.5685	NPC49217
Remote Similarity	0.5678	NPC476688
Remote Similarity	0.5678	NPC105758
Remote Similarity	0.5678	NPC476686
Remote Similarity	0.5672	NPC150048
Remote Similarity	0.5672	NPC203754
Remote Similarity	0.5665	NPC314919
Remote Similarity	0.5665	NPC24864
Remote Similarity	0.5663	NPC478184
Remote Similarity	0.5659	NPC108011
Remote Similarity	0.5654	NPC171393
Remote Similarity	0.5654	NPC295452
Remote Similarity	0.5652	NPC156003
Remote Similarity	0.565	NPC62995
Remote Similarity	0.565	NPC313791
Remote Similarity	0.5648	NPC469785
Remote Similarity	0.5645	NPC476454
Remote Similarity	0.5641	NPC122141
Remote Similarity	0.5635	NPC471178
Remote Similarity	0.5625	NPC325903
Remote Similarity	0.5622	NPC475070
Remote Similarity	0.5619	NPC124276
Remote Similarity	0.5619	NPC469762
Remote Similarity	0.5619	NPC236711
Remote Similarity	0.5616	NPC116555
Remote Similarity	0.5612	NPC48192
Remote Similarity	0.5612	NPC478185
Remote Similarity	0.5608	NPC63545
Remote Similarity	0.5606	NPC56233
Remote Similarity	0.5606	NPC475920
Remote Similarity	0.5602	NPC211813
Remote Similarity	0.5602	NPC57398
Remote Similarity	0.56	NPC467439
Remote Similarity	0.56	NPC158129

Drug Structure

NPD2725 OpenBabel08211702552D 31 32 0 0 0 0 0 0 0 0999 V2000 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 -4.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 -4.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -5.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 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 2 2 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 25 1 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 23 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 2 0 0 0 0 28 31 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	426.98
ALogP	2.5405
MLogP	2.56
XLogP	5.387
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	39.41
RO5 Violation	1