NPASS drugs

Drug Information

Drug ID:	NPD4849
Drug Name:	Flutrimazole
Molecular Formula:	C22H16F2N2
Canonical SMILES:	Fc1ccc(cc1)C(c1ccccc1F)(n1cncc1)c1ccccc1
Standard InCHI:	InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H
Standard InCHIKey:	QHMWCHQXCUNUAK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4849

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	834
0.1-0.2	7616
0.2-0.3	13901
0.3-0.4	5281
0.4-0.5	2307
0.5-0.6	815
0.6-0.7	133
0.7-0.8	3
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	0.7425	NPC317054
Intermediate Similarity	0.725	NPC469975
Intermediate Similarity	0.7011	NPC469308
Remote Similarity	0.6946	NPC470203
Remote Similarity	0.6886	NPC470204
Remote Similarity	0.6852	NPC114209
Remote Similarity	0.681	NPC282531
Remote Similarity	0.6788	NPC325903
Remote Similarity	0.6747	NPC476219
Remote Similarity	0.6726	NPC300238
Remote Similarity	0.6689	NPC52764
Remote Similarity	0.6686	NPC122141
Remote Similarity	0.6667	NPC40070
Remote Similarity	0.6647	NPC478185
Remote Similarity	0.6647	NPC476297
Remote Similarity	0.6647	NPC225018
Remote Similarity	0.6646	NPC470111
Remote Similarity	0.6627	NPC470233
Remote Similarity	0.6608	NPC478182
Remote Similarity	0.6604	NPC251722
Remote Similarity	0.6604	NPC150259
Remote Similarity	0.6604	NPC314102
Remote Similarity	0.6585	NPC63545
Remote Similarity	0.6564	NPC471603
Remote Similarity	0.6554	NPC240136
Remote Similarity	0.6554	NPC471402
Remote Similarity	0.6554	NPC297486
Remote Similarity	0.6545	NPC201380
Remote Similarity	0.6545	NPC179787
Remote Similarity	0.6545	NPC469811
Remote Similarity	0.6538	NPC69914
Remote Similarity	0.6529	NPC293487
Remote Similarity	0.6512	NPC317105
Remote Similarity	0.651	NPC91958
Remote Similarity	0.6506	NPC321911
Remote Similarity	0.6497	NPC101165
Remote Similarity	0.649	NPC182570
Remote Similarity	0.649	NPC48564
Remote Similarity	0.649	NPC265605
Remote Similarity	0.6474	NPC476131
Remote Similarity	0.6471	NPC476322
Remote Similarity	0.6444	NPC307191
Remote Similarity	0.6437	NPC478183
Remote Similarity	0.6433	NPC477591
Remote Similarity	0.6416	NPC478184
Remote Similarity	0.6404	NPC280852
Remote Similarity	0.6386	NPC143872
Remote Similarity	0.6386	NPC288838
Remote Similarity	0.6374	NPC216643
Remote Similarity	0.6374	NPC108011
Remote Similarity	0.6369	NPC53947
Remote Similarity	0.6345	NPC242923
Remote Similarity	0.6343	NPC56233
Remote Similarity	0.634	NPC329825
Remote Similarity	0.6319	NPC73767
Remote Similarity	0.6303	NPC20144
Remote Similarity	0.6298	NPC16659
Remote Similarity	0.6291	NPC143603
Remote Similarity	0.6286	NPC195507
Remote Similarity	0.6286	NPC2165
Remote Similarity	0.628	NPC469784
Remote Similarity	0.628	NPC469768
Remote Similarity	0.628	NPC469761
Remote Similarity	0.628	NPC469767
Remote Similarity	0.628	NPC469779
Remote Similarity	0.628	NPC469783
Remote Similarity	0.628	NPC469780
Remote Similarity	0.6279	NPC236711
Remote Similarity	0.6276	NPC116555
Remote Similarity	0.6271	NPC32534
Remote Similarity	0.6271	NPC91895
Remote Similarity	0.6263	NPC54981
Remote Similarity	0.6258	NPC27740
Remote Similarity	0.6243	NPC265710
Remote Similarity	0.6242	NPC469766
Remote Similarity	0.6235	NPC96102
Remote Similarity	0.623	NPC471609
Remote Similarity	0.6228	NPC204141
Remote Similarity	0.6221	NPC51054
Remote Similarity	0.622	NPC316811
Remote Similarity	0.622	NPC110126
Remote Similarity	0.622	NPC315348
Remote Similarity	0.622	NPC32002
Remote Similarity	0.6196	NPC105127
Remote Similarity	0.6196	NPC84911
Remote Similarity	0.6194	NPC290094
Remote Similarity	0.6188	NPC471322
Remote Similarity	0.6188	NPC267811
Remote Similarity	0.6167	NPC471579
Remote Similarity	0.6159	NPC169433
Remote Similarity	0.6158	NPC49217
Remote Similarity	0.615	NPC472289
Remote Similarity	0.6149	NPC41257
Remote Similarity	0.6149	NPC56765
Remote Similarity	0.6149	NPC206819
Remote Similarity	0.6149	NPC135141
Remote Similarity	0.6149	NPC318065
Remote Similarity	0.6149	NPC92796
Remote Similarity	0.6145	NPC82331
Remote Similarity	0.6135	NPC261195
Remote Similarity	0.6135	NPC216159
Remote Similarity	0.6135	NPC29886
Remote Similarity	0.6131	NPC86288
Remote Similarity	0.6127	NPC308906
Remote Similarity	0.6125	NPC282398
Remote Similarity	0.6115	NPC146373
Remote Similarity	0.6115	NPC245244
Remote Similarity	0.6115	NPC166424
Remote Similarity	0.6114	NPC215584
Remote Similarity	0.6114	NPC44773
Remote Similarity	0.6111	NPC71238
Remote Similarity	0.6102	NPC274229
Remote Similarity	0.6099	NPC240088
Remote Similarity	0.6099	NPC473380
Remote Similarity	0.6092	NPC286427
Remote Similarity	0.6092	NPC129721
Remote Similarity	0.609	NPC46358
Remote Similarity	0.6084	NPC279081
Remote Similarity	0.6077	NPC297034
Remote Similarity	0.6076	NPC169625
Remote Similarity	0.6076	NPC202957
Remote Similarity	0.6075	NPC476341
Remote Similarity	0.6066	NPC12649
Remote Similarity	0.6059	NPC477974
Remote Similarity	0.6053	NPC476566
Remote Similarity	0.6051	NPC54537
Remote Similarity	0.6044	NPC474958
Remote Similarity	0.6036	NPC314372
Remote Similarity	0.6033	NPC24864
Remote Similarity	0.6032	NPC231536
Remote Similarity	0.6024	NPC104483
Remote Similarity	0.6024	NPC88097
Remote Similarity	0.6012	NPC190296
Remote Similarity	0.6012	NPC477977
Remote Similarity	0.6	NPC89490
Remote Similarity	0.6	NPC97343
Remote Similarity	0.5988	NPC284635
Remote Similarity	0.5988	NPC115611
Remote Similarity	0.5988	NPC256893
Remote Similarity	0.5988	NPC24678
Remote Similarity	0.5988	NPC82295
Remote Similarity	0.5988	NPC105818
Remote Similarity	0.5988	NPC230002
Remote Similarity	0.5986	NPC164802
Remote Similarity	0.5977	NPC120070
Remote Similarity	0.5976	NPC198988
Remote Similarity	0.5973	NPC27802
Remote Similarity	0.5963	NPC329896
Remote Similarity	0.5963	NPC475105
Remote Similarity	0.5963	NPC475090
Remote Similarity	0.5961	NPC282247
Remote Similarity	0.5951	NPC473930
Remote Similarity	0.5944	NPC63751
Remote Similarity	0.5941	NPC159856
Remote Similarity	0.5941	NPC285731
Remote Similarity	0.5922	NPC17751
Remote Similarity	0.5922	NPC280864
Remote Similarity	0.5921	NPC288232
Remote Similarity	0.592	NPC200214
Remote Similarity	0.592	NPC469760
Remote Similarity	0.592	NPC469765
Remote Similarity	0.592	NPC25008
Remote Similarity	0.592	NPC73952
Remote Similarity	0.592	NPC469763
Remote Similarity	0.592	NPC138842
Remote Similarity	0.592	NPC469786
Remote Similarity	0.592	NPC259644
Remote Similarity	0.5912	NPC194411
Remote Similarity	0.5906	NPC478186
Remote Similarity	0.5904	NPC125746
Remote Similarity	0.5904	NPC65408
Remote Similarity	0.5902	NPC469938
Remote Similarity	0.5886	NPC75540
Remote Similarity	0.5886	NPC211572
Remote Similarity	0.5886	NPC70922
Remote Similarity	0.5886	NPC212376
Remote Similarity	0.5886	NPC80597
Remote Similarity	0.5885	NPC314058
Remote Similarity	0.5885	NPC316018
Remote Similarity	0.5882	NPC84268
Remote Similarity	0.5872	NPC471957
Remote Similarity	0.5868	NPC476433
Remote Similarity	0.5868	NPC476528
Remote Similarity	0.5866	NPC90723
Remote Similarity	0.586	NPC314919
Remote Similarity	0.5858	NPC476454
Remote Similarity	0.5852	NPC469785
Remote Similarity	0.5847	NPC477611
Remote Similarity	0.5844	NPC192209
Remote Similarity	0.5843	NPC229173
Remote Similarity	0.5843	NPC218268
Remote Similarity	0.5843	NPC325252
Remote Similarity	0.5839	NPC471313
Remote Similarity	0.5839	NPC471311
Remote Similarity	0.5838	NPC59269
Remote Similarity	0.5824	NPC42483
Remote Similarity	0.582	NPC308931
Remote Similarity	0.582	NPC15102
Remote Similarity	0.582	NPC99939
Remote Similarity	0.5819	NPC469762

Drug Structure

NPD4849 OpenBabel08211706322D 26 29 0 0 1 0 0 0 0 0999 V2000 -5.0229 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 -0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 2.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 -0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -0.4833 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 -2.5115 0.4833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4448 -2.8653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 2.8504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0281 1.3205 0.0000 N 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 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014337
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	346.13
ALogP	0.6877
MLogP	3.44
XLogP	7.748
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	17.82
RO5 Violation	1