NPASS drugs

Drug Information

Drug ID:	NPD4864
Drug Name:	Bifonazole
Molecular Formula:	C22H18N2
Canonical SMILES:	c1ccc(cc1)c1ccc(cc1)C(n1ccnc1)c1ccccc1
Standard InCHI:	InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H
Standard InCHIKey:	OCAPBUJLXMYKEJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4864

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	814
0.1-0.2	6610
0.2-0.3	14046
0.3-0.4	5821
0.4-0.5	2490
0.5-0.6	910
0.6-0.7	194
0.7-0.8	5
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	0.7576	NPC317054
Intermediate Similarity	0.7405	NPC469975
Intermediate Similarity	0.7091	NPC470203
Intermediate Similarity	0.7075	NPC52764
Intermediate Similarity	0.703	NPC470204
Remote Similarity	0.6933	NPC325903
Remote Similarity	0.6914	NPC40070
Remote Similarity	0.6894	NPC114209
Remote Similarity	0.689	NPC476219
Remote Similarity	0.6865	NPC469308
Remote Similarity	0.6852	NPC282531
Remote Similarity	0.6826	NPC122141
Remote Similarity	0.679	NPC470111
Remote Similarity	0.6788	NPC476297
Remote Similarity	0.6786	NPC225018
Remote Similarity	0.6766	NPC300238
Remote Similarity	0.6752	NPC150259
Remote Similarity	0.6752	NPC314102
Remote Similarity	0.6752	NPC251722
Remote Similarity	0.6746	NPC478182
Remote Similarity	0.6728	NPC63545
Remote Similarity	0.6687	NPC179787
Remote Similarity	0.6687	NPC469811
Remote Similarity	0.6687	NPC201380
Remote Similarity	0.6667	NPC91958
Remote Similarity	0.6667	NPC293487
Remote Similarity	0.6647	NPC317105
Remote Similarity	0.6646	NPC321911
Remote Similarity	0.6644	NPC48564
Remote Similarity	0.6644	NPC182570
Remote Similarity	0.6644	NPC265605
Remote Similarity	0.6629	NPC280852
Remote Similarity	0.6599	NPC240136
Remote Similarity	0.6599	NPC471402
Remote Similarity	0.6599	NPC297486
Remote Similarity	0.6581	NPC69914
Remote Similarity	0.6573	NPC307191
Remote Similarity	0.657	NPC478183
Remote Similarity	0.6568	NPC477591
Remote Similarity	0.655	NPC478184
Remote Similarity	0.6548	NPC51054
Remote Similarity	0.6543	NPC20144
Remote Similarity	0.6538	NPC101165
Remote Similarity	0.6524	NPC288838
Remote Similarity	0.6524	NPC143872
Remote Similarity	0.6516	NPC476131
Remote Similarity	0.6513	NPC476322
Remote Similarity	0.6512	NPC2165
Remote Similarity	0.6512	NPC195507
Remote Similarity	0.6509	NPC216643
Remote Similarity	0.6506	NPC53947
Remote Similarity	0.65	NPC108011
Remote Similarity	0.6491	NPC478185
Remote Similarity	0.6474	NPC56233
Remote Similarity	0.6471	NPC206819
Remote Similarity	0.6471	NPC56765
Remote Similarity	0.6471	NPC41257
Remote Similarity	0.6471	NPC318065
Remote Similarity	0.6467	NPC470233
Remote Similarity	0.6463	NPC204141
Remote Similarity	0.646	NPC73767
Remote Similarity	0.6443	NPC143603
Remote Similarity	0.6433	NPC44773
Remote Similarity	0.6433	NPC215584
Remote Similarity	0.6429	NPC471603
Remote Similarity	0.6425	NPC16659
Remote Similarity	0.642	NPC469768
Remote Similarity	0.642	NPC469783
Remote Similarity	0.642	NPC469779
Remote Similarity	0.642	NPC469761
Remote Similarity	0.642	NPC469784
Remote Similarity	0.642	NPC469767
Remote Similarity	0.642	NPC469780
Remote Similarity	0.6412	NPC236711
Remote Similarity	0.6405	NPC27740
Remote Similarity	0.64	NPC91895
Remote Similarity	0.64	NPC32534
Remote Similarity	0.6392	NPC116555
Remote Similarity	0.6384	NPC297034
Remote Similarity	0.6382	NPC329825
Remote Similarity	0.638	NPC469766
Remote Similarity	0.6378	NPC54981
Remote Similarity	0.6378	NPC242923
Remote Similarity	0.6375	NPC96102
Remote Similarity	0.6369	NPC265710
Remote Similarity	0.6358	NPC110126
Remote Similarity	0.6354	NPC471609
Remote Similarity	0.6335	NPC84911
Remote Similarity	0.6335	NPC105127
Remote Similarity	0.6316	NPC286427
Remote Similarity	0.63	NPC267811
Remote Similarity	0.6296	NPC169433
Remote Similarity	0.6292	NPC471579
Remote Similarity	0.6286	NPC49217
Remote Similarity	0.6279	NPC135141
Remote Similarity	0.6279	NPC92796
Remote Similarity	0.6273	NPC29886
Remote Similarity	0.6273	NPC261195
Remote Similarity	0.6271	NPC82331
Remote Similarity	0.627	NPC472289
Remote Similarity	0.6266	NPC282398
Remote Similarity	0.6265	NPC86288
Remote Similarity	0.6258	NPC146373
Remote Similarity	0.6258	NPC32002
Remote Similarity	0.6258	NPC166424
Remote Similarity	0.6258	NPC316811
Remote Similarity	0.6258	NPC315348
Remote Similarity	0.6258	NPC88097
Remote Similarity	0.6258	NPC245244
Remote Similarity	0.6257	NPC474958
Remote Similarity	0.6234	NPC46358
Remote Similarity	0.6234	NPC290094
Remote Similarity	0.6229	NPC274229
Remote Similarity	0.6226	NPC471322
Remote Similarity	0.6224	NPC71238
Remote Similarity	0.6222	NPC240088
Remote Similarity	0.6222	NPC473380
Remote Similarity	0.6221	NPC129721
Remote Similarity	0.622	NPC279081
Remote Similarity	0.619	NPC477974
Remote Similarity	0.6188	NPC12649
Remote Similarity	0.6173	NPC216159
Remote Similarity	0.6171	NPC90723
Remote Similarity	0.617	NPC316018
Remote Similarity	0.617	NPC314058
Remote Similarity	0.6168	NPC314372
Remote Similarity	0.6159	NPC104483
Remote Similarity	0.6158	NPC308906
Remote Similarity	0.6158	NPC63751
Remote Similarity	0.6154	NPC24864
Remote Similarity	0.615	NPC231536
Remote Similarity	0.6145	NPC477977
Remote Similarity	0.6145	NPC190296
Remote Similarity	0.6125	NPC82295
Remote Similarity	0.6124	NPC97343
Remote Similarity	0.6124	NPC194411
Remote Similarity	0.6121	NPC230002
Remote Similarity	0.6121	NPC284635
Remote Similarity	0.6121	NPC115611
Remote Similarity	0.6118	NPC24678
Remote Similarity	0.6118	NPC105818
Remote Similarity	0.6115	NPC169625
Remote Similarity	0.6115	NPC202957
Remote Similarity	0.6111	NPC469938
Remote Similarity	0.6111	NPC198988
Remote Similarity	0.6108	NPC476341
Remote Similarity	0.6093	NPC476566
Remote Similarity	0.6087	NPC473930
Remote Similarity	0.6085	NPC316359
Remote Similarity	0.6085	NPC315617
Remote Similarity	0.6082	NPC54537
Remote Similarity	0.6074	NPC325252
Remote Similarity	0.6074	NPC218268
Remote Similarity	0.6071	NPC285731
Remote Similarity	0.6071	NPC159856
Remote Similarity	0.607	NPC282247
Remote Similarity	0.6061	NPC312092
Remote Similarity	0.6057	NPC229173
Remote Similarity	0.6047	NPC469760
Remote Similarity	0.6047	NPC469765
Remote Similarity	0.6047	NPC200214
Remote Similarity	0.6047	NPC25008
Remote Similarity	0.6047	NPC138842
Remote Similarity	0.6047	NPC469763
Remote Similarity	0.6047	NPC73952
Remote Similarity	0.6047	NPC259644
Remote Similarity	0.6047	NPC469786
Remote Similarity	0.6045	NPC280864
Remote Similarity	0.6045	NPC17751
Remote Similarity	0.6044	NPC59269
Remote Similarity	0.6038	NPC89490
Remote Similarity	0.6037	NPC125746
Remote Similarity	0.6037	NPC65408
Remote Similarity	0.6036	NPC478186
Remote Similarity	0.6027	NPC164802
Remote Similarity	0.6025	NPC256893
Remote Similarity	0.6023	NPC33421
Remote Similarity	0.6022	NPC37423
Remote Similarity	0.6022	NPC308931
Remote Similarity	0.6022	NPC15102
Remote Similarity	0.6022	NPC99939
Remote Similarity	0.6022	NPC275305
Remote Similarity	0.6014	NPC27802
Remote Similarity	0.6012	NPC211572
Remote Similarity	0.6012	NPC80597
Remote Similarity	0.6012	NPC75540
Remote Similarity	0.6012	NPC70922
Remote Similarity	0.6012	NPC212376
Remote Similarity	0.6012	NPC120070
Remote Similarity	0.6011	NPC215795
Remote Similarity	0.6011	NPC98187
Remote Similarity	0.6011	NPC176199
Remote Similarity	0.6	NPC329896
Remote Similarity	0.6	NPC475105
Remote Similarity	0.6	NPC475990
Remote Similarity	0.6	NPC475090
Remote Similarity	0.6	NPC221786
Remote Similarity	0.6	NPC471957
Remote Similarity	0.6	NPC474880
Remote Similarity	0.5989	NPC247987

Drug Structure

NPD4864 OpenBabel08211706322D 24 27 0 0 1 0 0 0 0 0999 V2000 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000877
DrugBank	DB04794
ChEMBL	CHEMBL277535
IUPHAR/BPS
PharmaGKB	PA164746464
KEGG Drug
PubChem CID	2378
ChEBI	78692
CAS Number	60628-96-8

Drug Properties

Molecular Weight	310.15
ALogP	-0.0372
MLogP	3.66
XLogP	9.213
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	17.82
RO5 Violation	1