NPASS drugs

Drug Information

Drug ID:	NPD4359
Drug Name:	Permethrin
Molecular Formula:	C21H20Cl2O3
Canonical SMILES:	ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl
Standard InCHI:	InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3
Standard InCHIKey:	RLLPVAHGXHCWKJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4359

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	196
0.1-0.2	1172
0.2-0.3	2316
0.3-0.4	6603
0.4-0.5	7150
0.5-0.6	4601
0.6-0.7	8325
0.7-0.8	521
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	1.0	NPC320287
High Similarity	0.9569	NPC234956
Intermediate Similarity	0.8047	NPC476332
Intermediate Similarity	0.8047	NPC473464
Intermediate Similarity	0.8031	NPC322569
Intermediate Similarity	0.8	NPC170749
Intermediate Similarity	0.7937	NPC159916
Intermediate Similarity	0.7899	NPC473855
Intermediate Similarity	0.7899	NPC473393
Intermediate Similarity	0.7886	NPC280760
Intermediate Similarity	0.7879	NPC223807
Intermediate Similarity	0.7874	NPC98748
Intermediate Similarity	0.7846	NPC279379
Intermediate Similarity	0.7846	NPC470887
Intermediate Similarity	0.784	NPC51345
Intermediate Similarity	0.7836	NPC475102
Intermediate Similarity	0.7803	NPC128321
Intermediate Similarity	0.7795	NPC293424
Intermediate Similarity	0.7769	NPC157473
Intermediate Similarity	0.7769	NPC151530
Intermediate Similarity	0.776	NPC87563
Intermediate Similarity	0.7687	NPC176590
Intermediate Similarity	0.7686	NPC326447
Intermediate Similarity	0.7686	NPC176971
Intermediate Similarity	0.7669	NPC329272
Intermediate Similarity	0.7667	NPC283546
Intermediate Similarity	0.7656	NPC277460
Intermediate Similarity	0.7643	NPC265335
Intermediate Similarity	0.7642	NPC259554
Intermediate Similarity	0.7638	NPC316062
Intermediate Similarity	0.763	NPC241354
Intermediate Similarity	0.7627	NPC471576
Intermediate Similarity	0.7615	NPC471877
Intermediate Similarity	0.7609	NPC37065
Intermediate Similarity	0.7603	NPC128730
Intermediate Similarity	0.7603	NPC238115
Intermediate Similarity	0.7597	NPC264976
Intermediate Similarity	0.7589	NPC476191
Intermediate Similarity	0.7578	NPC45104
Intermediate Similarity	0.7574	NPC249425
Intermediate Similarity	0.7563	NPC107101
Intermediate Similarity	0.7561	NPC291837
Intermediate Similarity	0.7557	NPC475839
Intermediate Similarity	0.7556	NPC210674
Intermediate Similarity	0.7554	NPC281169
Intermediate Similarity	0.7554	NPC291119
Intermediate Similarity	0.7541	NPC1065
Intermediate Similarity	0.7541	NPC326801
Intermediate Similarity	0.754	NPC109241
Intermediate Similarity	0.754	NPC303522
Intermediate Similarity	0.7538	NPC31314
Intermediate Similarity	0.7538	NPC473290
Intermediate Similarity	0.7538	NPC193193
Intermediate Similarity	0.7538	NPC471504
Intermediate Similarity	0.7536	NPC205915
Intermediate Similarity	0.752	NPC233238
Intermediate Similarity	0.752	NPC245552
Intermediate Similarity	0.7519	NPC75432
Intermediate Similarity	0.7519	NPC111088
Intermediate Similarity	0.7519	NPC474237
Intermediate Similarity	0.7518	NPC258073
Intermediate Similarity	0.75	NPC9341
Intermediate Similarity	0.75	NPC474599
Intermediate Similarity	0.75	NPC188997
Intermediate Similarity	0.75	NPC33717
Intermediate Similarity	0.75	NPC307425
Intermediate Similarity	0.75	NPC476748
Intermediate Similarity	0.75	NPC81067
Intermediate Similarity	0.75	NPC149545
Intermediate Similarity	0.75	NPC90577
Intermediate Similarity	0.7482	NPC176814
Intermediate Similarity	0.7482	NPC68779
Intermediate Similarity	0.7482	NPC300776
Intermediate Similarity	0.7482	NPC4982
Intermediate Similarity	0.7482	NPC5310
Intermediate Similarity	0.7481	NPC95034
Intermediate Similarity	0.7481	NPC267064
Intermediate Similarity	0.7481	NPC142087
Intermediate Similarity	0.7465	NPC79372
Intermediate Similarity	0.7464	NPC317601
Intermediate Similarity	0.7464	NPC329427
Intermediate Similarity	0.7462	NPC43435
Intermediate Similarity	0.7459	NPC288760
Intermediate Similarity	0.7445	NPC476399
Intermediate Similarity	0.7445	NPC307042
Intermediate Similarity	0.7445	NPC79184
Intermediate Similarity	0.7444	NPC21238
Intermediate Similarity	0.7444	NPC261992
Intermediate Similarity	0.7442	NPC325295
Intermediate Similarity	0.7442	NPC471503
Intermediate Similarity	0.7442	NPC471498
Intermediate Similarity	0.7442	NPC76308
Intermediate Similarity	0.7442	NPC240664
Intermediate Similarity	0.744	NPC231251
Intermediate Similarity	0.744	NPC88868
Intermediate Similarity	0.744	NPC25067
Intermediate Similarity	0.7438	NPC179686
Intermediate Similarity	0.7431	NPC470273
Intermediate Similarity	0.7429	NPC211386
Intermediate Similarity	0.7429	NPC113295
Intermediate Similarity	0.7429	NPC161856
Intermediate Similarity	0.7429	NPC51087
Intermediate Similarity	0.7424	NPC476165
Intermediate Similarity	0.7422	NPC322358
Intermediate Similarity	0.7405	NPC474874
Intermediate Similarity	0.7405	NPC168050
Intermediate Similarity	0.7402	NPC190212
Intermediate Similarity	0.7402	NPC165106
Intermediate Similarity	0.7395	NPC470161
Intermediate Similarity	0.7394	NPC307883
Intermediate Similarity	0.7388	NPC140521
Intermediate Similarity	0.7388	NPC89630
Intermediate Similarity	0.7377	NPC241224
Intermediate Similarity	0.7377	NPC109637
Intermediate Similarity	0.7376	NPC307401
Intermediate Similarity	0.7376	NPC92932
Intermediate Similarity	0.7372	NPC238309
Intermediate Similarity	0.736	NPC234639
Intermediate Similarity	0.7357	NPC19890
Intermediate Similarity	0.7357	NPC27394
Intermediate Similarity	0.7357	NPC110958
Intermediate Similarity	0.7355	NPC300166
Intermediate Similarity	0.7353	NPC298884
Intermediate Similarity	0.7348	NPC212559
Intermediate Similarity	0.7343	NPC76312
Intermediate Similarity	0.7339	NPC35543
Intermediate Similarity	0.7339	NPC258171
Intermediate Similarity	0.7333	NPC280767
Intermediate Similarity	0.7333	NPC289459
Intermediate Similarity	0.7333	NPC249836
Intermediate Similarity	0.7329	NPC290038
Intermediate Similarity	0.7328	NPC471449
Intermediate Similarity	0.7328	NPC37858
Intermediate Similarity	0.7324	NPC281780
Intermediate Similarity	0.7324	NPC471542
Intermediate Similarity	0.7323	NPC474920
Intermediate Similarity	0.7323	NPC26615
Intermediate Similarity	0.7319	NPC2989
Intermediate Similarity	0.7319	NPC475880
Intermediate Similarity	0.7317	NPC139891
Intermediate Similarity	0.7317	NPC470393
Intermediate Similarity	0.7308	NPC185738
Intermediate Similarity	0.7305	NPC475011
Intermediate Similarity	0.7305	NPC44245
Intermediate Similarity	0.7305	NPC72796
Intermediate Similarity	0.7302	NPC475852
Intermediate Similarity	0.7302	NPC2682
Intermediate Similarity	0.7299	NPC474623
Intermediate Similarity	0.7299	NPC474651
Intermediate Similarity	0.7299	NPC226661
Intermediate Similarity	0.7295	NPC192596
Intermediate Similarity	0.7295	NPC298224
Intermediate Similarity	0.7295	NPC24327
Intermediate Similarity	0.7295	NPC12870
Intermediate Similarity	0.7293	NPC312713
Intermediate Similarity	0.7293	NPC126935
Intermediate Similarity	0.7293	NPC65933
Intermediate Similarity	0.7293	NPC216929
Intermediate Similarity	0.7293	NPC172676
Intermediate Similarity	0.7293	NPC57268
Intermediate Similarity	0.7292	NPC155552
Intermediate Similarity	0.7292	NPC100675
Intermediate Similarity	0.7292	NPC472523
Intermediate Similarity	0.7288	NPC471581
Intermediate Similarity	0.7287	NPC296526
Intermediate Similarity	0.7287	NPC47194
Intermediate Similarity	0.7287	NPC475815
Intermediate Similarity	0.7287	NPC473264
Intermediate Similarity	0.7287	NPC283169
Intermediate Similarity	0.7287	NPC301321
Intermediate Similarity	0.728	NPC201959
Intermediate Similarity	0.728	NPC75440
Intermediate Similarity	0.728	NPC245115
Intermediate Similarity	0.7279	NPC474476
Intermediate Similarity	0.7279	NPC101894
Intermediate Similarity	0.7279	NPC213552
Intermediate Similarity	0.7279	NPC120225
Intermediate Similarity	0.7273	NPC14177
Intermediate Similarity	0.7273	NPC202260
Intermediate Similarity	0.7259	NPC470163
Intermediate Similarity	0.7259	NPC248557
Intermediate Similarity	0.7259	NPC78446
Intermediate Similarity	0.7259	NPC470162
Intermediate Similarity	0.7259	NPC221798
Intermediate Similarity	0.7259	NPC246704
Intermediate Similarity	0.7258	NPC30416
Intermediate Similarity	0.7254	NPC90431
Intermediate Similarity	0.7254	NPC474610
Intermediate Similarity	0.7252	NPC474040
Intermediate Similarity	0.7252	NPC205502
Intermediate Similarity	0.7248	NPC95526
Intermediate Similarity	0.7246	NPC206028
Intermediate Similarity	0.7244	NPC275627
Intermediate Similarity	0.7244	NPC54626
Intermediate Similarity	0.7241	NPC46180
Intermediate Similarity	0.7239	NPC302211
Intermediate Similarity	0.7239	NPC16922
Intermediate Similarity	0.7236	NPC12987
Intermediate Similarity	0.7236	NPC474603
Intermediate Similarity	0.7236	NPC108875

Drug Structure

NPD4359 OpenBabel08211705262D 26 28 0 0 1 0 0 0 0 0999 V2000 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8660 0.5000 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 -0.3660 -3.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -1.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001235
DrugBank	DB04930
ChEMBL	CHEMBL1525
IUPHAR/BPS
PharmaGKB	PA164743137
KEGG Drug	D05443
PubChem CID	40326
ChEBI	34911
CAS Number	52645-53-1

Drug Properties

Molecular Weight	390.08
ALogP	1.8533
MLogP	3.22
XLogP	7.313
HDA	2
HBD	0
Rotatable Bonds	11
TPSA	35.53
RO5 Violation	1