NPASS drugs

Drug Information

Drug ID:	NPD4870
Drug Name:	Deltamethrin
Molecular Formula:	C22H19Br2NO3
Canonical SMILES:	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Br)Br
Standard InCHI:	InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1
Standard InCHIKey:	OWZREIFADZCYQD-NSHGMRRFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4870

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	167
0.1-0.2	1085
0.2-0.3	2192
0.3-0.4	7020
0.4-0.5	6793
0.5-0.6	6548
0.6-0.7	6921
0.7-0.8	162
0.8-0.85	0
0.85-0.9	2
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
High Similarity	0.8952	NPC234956
High Similarity	0.8605	NPC320287
Intermediate Similarity	0.7704	NPC476332
Intermediate Similarity	0.7704	NPC473464
Intermediate Similarity	0.7687	NPC322569
Intermediate Similarity	0.7664	NPC170749
Intermediate Similarity	0.7647	NPC279379
Intermediate Similarity	0.7554	NPC223807
Intermediate Similarity	0.754	NPC473855
Intermediate Similarity	0.7538	NPC280760
Intermediate Similarity	0.7537	NPC98748
Intermediate Similarity	0.7518	NPC475102
Intermediate Similarity	0.7518	NPC470887
Intermediate Similarity	0.75	NPC51345
Intermediate Similarity	0.7482	NPC128321
Intermediate Similarity	0.7463	NPC159916
Intermediate Similarity	0.7463	NPC293424
Intermediate Similarity	0.7431	NPC37065
Intermediate Similarity	0.7402	NPC473393
Intermediate Similarity	0.7379	NPC291119
Intermediate Similarity	0.7379	NPC281169
Intermediate Similarity	0.7376	NPC210674
Intermediate Similarity	0.7376	NPC176590
Intermediate Similarity	0.7357	NPC329272
Intermediate Similarity	0.7353	NPC471504
Intermediate Similarity	0.7353	NPC473290
Intermediate Similarity	0.7347	NPC265335
Intermediate Similarity	0.7324	NPC241354
Intermediate Similarity	0.7308	NPC259554
Intermediate Similarity	0.7299	NPC267064
Intermediate Similarity	0.7297	NPC476191
Intermediate Similarity	0.7293	NPC87563
Intermediate Similarity	0.7287	NPC157473
Intermediate Similarity	0.7287	NPC151530
Intermediate Similarity	0.7279	NPC264976
Intermediate Similarity	0.7273	NPC476399
Intermediate Similarity	0.7273	NPC307042
Intermediate Similarity	0.7273	NPC249425
Intermediate Similarity	0.7273	NPC79184
Intermediate Similarity	0.7267	NPC470273
Intermediate Similarity	0.726	NPC51087
Intermediate Similarity	0.726	NPC161856
Intermediate Similarity	0.7252	NPC25067
Intermediate Similarity	0.7252	NPC88868
Intermediate Similarity	0.7252	NPC231251
Intermediate Similarity	0.7246	NPC475839
Intermediate Similarity	0.7241	NPC205915
Intermediate Similarity	0.7222	NPC258073
Intermediate Similarity	0.7219	NPC474599
Intermediate Similarity	0.7218	NPC109241
Intermediate Similarity	0.7218	NPC303522
Intermediate Similarity	0.7214	NPC474237
Intermediate Similarity	0.7214	NPC111088
Intermediate Similarity	0.7214	NPC75432
Intermediate Similarity	0.7211	NPC92932
Intermediate Similarity	0.7209	NPC1065
Intermediate Similarity	0.7209	NPC326447
Intermediate Similarity	0.7209	NPC176971
Intermediate Similarity	0.7209	NPC326801
Intermediate Similarity	0.7206	NPC277460
Intermediate Similarity	0.7203	NPC476748
Intermediate Similarity	0.7197	NPC233238
Intermediate Similarity	0.7194	NPC188997
Intermediate Similarity	0.7192	NPC176814
Intermediate Similarity	0.7192	NPC4982
Intermediate Similarity	0.7192	NPC68779
Intermediate Similarity	0.7192	NPC300776
Intermediate Similarity	0.7192	NPC5310
Intermediate Similarity	0.7188	NPC283546
Intermediate Similarity	0.7185	NPC81067
Intermediate Similarity	0.7185	NPC316062
Intermediate Similarity	0.7185	NPC9341
Intermediate Similarity	0.7181	NPC79372
Intermediate Similarity	0.7174	NPC471877
Intermediate Similarity	0.7172	NPC329427
Intermediate Similarity	0.7172	NPC317601
Intermediate Similarity	0.7165	NPC307425
Intermediate Similarity	0.7162	NPC281780
Intermediate Similarity	0.7153	NPC475880
Intermediate Similarity	0.7143	NPC475011
Intermediate Similarity	0.7143	NPC211386
Intermediate Similarity	0.7143	NPC471576
Intermediate Similarity	0.7143	NPC21238
Intermediate Similarity	0.7143	NPC261992
Intermediate Similarity	0.7143	NPC113295
Intermediate Similarity	0.7133	NPC100675
Intermediate Similarity	0.7132	NPC325295
Intermediate Similarity	0.7132	NPC238115
Intermediate Similarity	0.7132	NPC471503
Intermediate Similarity	0.7132	NPC45104
Intermediate Similarity	0.7132	NPC471498
Intermediate Similarity	0.7132	NPC76308
Intermediate Similarity	0.7132	NPC128730
Intermediate Similarity	0.7122	NPC126935
Intermediate Similarity	0.7122	NPC312713
Intermediate Similarity	0.7122	NPC216929
Intermediate Similarity	0.7122	NPC172676
Intermediate Similarity	0.7122	NPC57268
Intermediate Similarity	0.7122	NPC65933
Intermediate Similarity	0.7114	NPC307883
Intermediate Similarity	0.7111	NPC322358
Intermediate Similarity	0.7101	NPC193193
Intermediate Similarity	0.7101	NPC474874
Intermediate Similarity	0.7101	NPC31314
Intermediate Similarity	0.7099	NPC291837
Intermediate Similarity	0.7097	NPC95526
Intermediate Similarity	0.7095	NPC307401
Intermediate Similarity	0.7092	NPC89630
Intermediate Similarity	0.7092	NPC140521
Intermediate Similarity	0.709	NPC190212
Intermediate Similarity	0.709	NPC165106
Intermediate Similarity	0.7087	NPC107101
Intermediate Similarity	0.7086	NPC46180
Intermediate Similarity	0.7078	NPC206579
Intermediate Similarity	0.7078	NPC11800
Intermediate Similarity	0.7075	NPC309744
Intermediate Similarity	0.7075	NPC19890
Intermediate Similarity	0.7075	NPC27394
Intermediate Similarity	0.7075	NPC110958
Intermediate Similarity	0.7075	NPC311339
Intermediate Similarity	0.7075	NPC67247
Intermediate Similarity	0.7068	NPC245552
Intermediate Similarity	0.7067	NPC76312
Intermediate Similarity	0.7063	NPC470161
Intermediate Similarity	0.7063	NPC95034
Intermediate Similarity	0.7063	NPC142087
Intermediate Similarity	0.7063	NPC98745
Intermediate Similarity	0.7063	NPC298884
Intermediate Similarity	0.7059	NPC33717
Intermediate Similarity	0.7059	NPC290038
Intermediate Similarity	0.7054	NPC241224
Intermediate Similarity	0.705	NPC212559
Intermediate Similarity	0.7047	NPC471542
Intermediate Similarity	0.7047	NPC306365
Intermediate Similarity	0.7047	NPC131198
Intermediate Similarity	0.7045	NPC234639
Intermediate Similarity	0.7045	NPC149545
Intermediate Similarity	0.7042	NPC249836
Intermediate Similarity	0.7042	NPC280767
Intermediate Similarity	0.7037	NPC235250
Intermediate Similarity	0.7034	NPC2989
Intermediate Similarity	0.7031	NPC300166
Intermediate Similarity	0.7029	NPC471449
Intermediate Similarity	0.7029	NPC43435
Intermediate Similarity	0.7027	NPC224941
Intermediate Similarity	0.7027	NPC42793
Intermediate Similarity	0.7027	NPC167944
Intermediate Similarity	0.7027	NPC44245
Intermediate Similarity	0.7027	NPC311430
Intermediate Similarity	0.7027	NPC231884
Intermediate Similarity	0.7027	NPC476018
Intermediate Similarity	0.7027	NPC475029
Intermediate Similarity	0.7027	NPC72796
Intermediate Similarity	0.702	NPC472523
Intermediate Similarity	0.702	NPC155552
Intermediate Similarity	0.7015	NPC26615
Intermediate Similarity	0.7014	NPC226661
Intermediate Similarity	0.7007	NPC240664
Intermediate Similarity	0.7	NPC470393
Intermediate Similarity	0.7	NPC475028
Intermediate Similarity	0.7	NPC476165
Intermediate Similarity	0.7	NPC476025
Intermediate Similarity	0.7	NPC288760
Intermediate Similarity	0.7	NPC202260
Remote Similarity	0.6993	NPC213552
Remote Similarity	0.6993	NPC474476
Remote Similarity	0.6993	NPC471876
Remote Similarity	0.6993	NPC101894
Remote Similarity	0.6993	NPC120225
Remote Similarity	0.6993	NPC473090
Remote Similarity	0.6992	NPC2682
Remote Similarity	0.6992	NPC475852
Remote Similarity	0.6986	NPC474246
Remote Similarity	0.6986	NPC196979
Remote Similarity	0.6986	NPC470392
Remote Similarity	0.6986	NPC470977
Remote Similarity	0.6986	NPC470976
Remote Similarity	0.6986	NPC474143
Remote Similarity	0.6985	NPC473264
Remote Similarity	0.6985	NPC283169
Remote Similarity	0.6985	NPC296526
Remote Similarity	0.6985	NPC47194
Remote Similarity	0.6985	NPC475815
Remote Similarity	0.698	NPC474610
Remote Similarity	0.698	NPC90431
Remote Similarity	0.698	NPC471988
Remote Similarity	0.698	NPC471719
Remote Similarity	0.6978	NPC168050
Remote Similarity	0.6977	NPC179686
Remote Similarity	0.6977	NPC12870
Remote Similarity	0.6977	NPC298224
Remote Similarity	0.6977	NPC24327
Remote Similarity	0.6974	NPC131971
Remote Similarity	0.6972	NPC18449
Remote Similarity	0.6972	NPC121783
Remote Similarity	0.6972	NPC470163
Remote Similarity	0.6972	NPC78446
Remote Similarity	0.6972	NPC34902
Remote Similarity	0.6972	NPC94276
Remote Similarity	0.6972	NPC256015

Drug Structure

NPD4870 OpenBabel08211706322D 28 30 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 -1.8660 1.5000 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 1 0 0 0 0 0 0 0 0 0 -2.7321 1.0000 0.0000 C 0 0 2 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 1 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 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 1.8660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 N 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 -6.1962 1.0000 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 1 22 1 0 0 0 0 2 22 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 19 2 0 0 0 0 13 25 3 0 0 0 0 14 18 1 0 0 0 0 15 27 1 0 0 0 0 16 27 1 0 0 0 0 17 12 1 6 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 13 1 1 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 21 26 2 0 0 0 0 21 28 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	502.97
ALogP	1.9373
MLogP	3.22
XLogP	7.261
HDA	3
HBD	0
Rotatable Bonds	11
TPSA	59.32
RO5 Violation	1