NPASS drugs

Drug Information

Drug ID:	NPD5585
Drug Name:	Phenothrin
Molecular Formula:	C23H26O3
Canonical SMILES:	CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C
Standard InCHI:	InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3
Standard InCHIKey:	SBNFWQZLDJGRLK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5585

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	191
0.1-0.2	1081
0.2-0.3	2107
0.3-0.4	5565
0.4-0.5	8014
0.5-0.6	3528
0.6-0.7	9032
0.7-0.8	1348
0.8-0.85	22
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	NPC234956
High Similarity	0.9569	NPC320287
Intermediate Similarity	0.8374	NPC476332
Intermediate Similarity	0.8374	NPC473464
Intermediate Similarity	0.8361	NPC322569
Intermediate Similarity	0.832	NPC170749
Intermediate Similarity	0.8264	NPC159916
Intermediate Similarity	0.8246	NPC473855
Intermediate Similarity	0.8246	NPC473393
Intermediate Similarity	0.822	NPC280760
Intermediate Similarity	0.8197	NPC98748
Intermediate Similarity	0.8189	NPC223807
Intermediate Similarity	0.8167	NPC51345
Intermediate Similarity	0.816	NPC279379
Intermediate Similarity	0.816	NPC470887
Intermediate Similarity	0.814	NPC475102
Intermediate Similarity	0.8115	NPC293424
Intermediate Similarity	0.811	NPC128321
Intermediate Similarity	0.8103	NPC151530
Intermediate Similarity	0.8103	NPC157473
Intermediate Similarity	0.8083	NPC87563
Intermediate Similarity	0.8017	NPC176971
Intermediate Similarity	0.8017	NPC326447
Intermediate Similarity	0.8	NPC283546
Intermediate Similarity	0.7984	NPC176590
Intermediate Similarity	0.7969	NPC329272
Intermediate Similarity	0.7967	NPC277460
Intermediate Similarity	0.7966	NPC259554
Intermediate Similarity	0.7965	NPC471576
Intermediate Similarity	0.7951	NPC316062
Intermediate Similarity	0.7931	NPC128730
Intermediate Similarity	0.7931	NPC238115
Intermediate Similarity	0.7926	NPC265335
Intermediate Similarity	0.7923	NPC241354
Intermediate Similarity	0.792	NPC471877
Intermediate Similarity	0.7903	NPC264976
Intermediate Similarity	0.7895	NPC107101
Intermediate Similarity	0.7895	NPC37065
Intermediate Similarity	0.7886	NPC45104
Intermediate Similarity	0.7881	NPC291837
Intermediate Similarity	0.7868	NPC476191
Intermediate Similarity	0.7863	NPC249425
Intermediate Similarity	0.7863	NPC326801
Intermediate Similarity	0.7863	NPC1065
Intermediate Similarity	0.7857	NPC475839
Intermediate Similarity	0.7851	NPC109241
Intermediate Similarity	0.7851	NPC303522
Intermediate Similarity	0.7846	NPC210674
Intermediate Similarity	0.784	NPC471504
Intermediate Similarity	0.784	NPC31314
Intermediate Similarity	0.784	NPC193193
Intermediate Similarity	0.784	NPC473290
Intermediate Similarity	0.7836	NPC291119
Intermediate Similarity	0.7836	NPC281169
Intermediate Similarity	0.7833	NPC233238
Intermediate Similarity	0.7833	NPC245552
Intermediate Similarity	0.7826	NPC307425
Intermediate Similarity	0.782	NPC205915
Intermediate Similarity	0.7815	NPC149545
Intermediate Similarity	0.7812	NPC75432
Intermediate Similarity	0.7812	NPC111088
Intermediate Similarity	0.7812	NPC474237
Intermediate Similarity	0.7805	NPC9341
Intermediate Similarity	0.7805	NPC33717
Intermediate Similarity	0.7805	NPC81067
Intermediate Similarity	0.7803	NPC258073
Intermediate Similarity	0.7795	NPC188997
Intermediate Similarity	0.7786	NPC476748
Intermediate Similarity	0.7778	NPC288760
Intermediate Similarity	0.7778	NPC267064
Intermediate Similarity	0.777	NPC474599
Intermediate Similarity	0.7769	NPC95034
Intermediate Similarity	0.7769	NPC142087
Intermediate Similarity	0.7761	NPC68779
Intermediate Similarity	0.7761	NPC4982
Intermediate Similarity	0.7761	NPC300776
Intermediate Similarity	0.7761	NPC5310
Intermediate Similarity	0.7761	NPC176814
Intermediate Similarity	0.776	NPC43435
Intermediate Similarity	0.7759	NPC179686
Intermediate Similarity	0.775	NPC25067
Intermediate Similarity	0.775	NPC88868
Intermediate Similarity	0.775	NPC231251
Intermediate Similarity	0.7744	NPC317601
Intermediate Similarity	0.7744	NPC329427
Intermediate Similarity	0.7742	NPC325295
Intermediate Similarity	0.7742	NPC471498
Intermediate Similarity	0.7742	NPC76308
Intermediate Similarity	0.7742	NPC240664
Intermediate Similarity	0.7742	NPC471503
Intermediate Similarity	0.7737	NPC79372
Intermediate Similarity	0.7734	NPC261992
Intermediate Similarity	0.7734	NPC21238
Intermediate Similarity	0.7727	NPC476399
Intermediate Similarity	0.7727	NPC307042
Intermediate Similarity	0.7727	NPC79184
Intermediate Similarity	0.7724	NPC322358
Intermediate Similarity	0.7719	NPC470161
Intermediate Similarity	0.7717	NPC476165
Intermediate Similarity	0.7705	NPC190212
Intermediate Similarity	0.7705	NPC165106
Intermediate Similarity	0.7704	NPC51087
Intermediate Similarity	0.7704	NPC211386
Intermediate Similarity	0.7704	NPC113295
Intermediate Similarity	0.7704	NPC161856
Intermediate Similarity	0.7698	NPC168050
Intermediate Similarity	0.7698	NPC474874
Intermediate Similarity	0.7698	NPC470273
Intermediate Similarity	0.7692	NPC109637
Intermediate Similarity	0.7692	NPC241224
Intermediate Similarity	0.7674	NPC140521
Intermediate Similarity	0.7674	NPC89630
Intermediate Similarity	0.7672	NPC300166
Intermediate Similarity	0.7667	NPC234639
Intermediate Similarity	0.7664	NPC307883
Intermediate Similarity	0.7652	NPC238309
Intermediate Similarity	0.7647	NPC92932
Intermediate Similarity	0.7647	NPC307401
Intermediate Similarity	0.7647	NPC258171
Intermediate Similarity	0.7647	NPC35543
Intermediate Similarity	0.7638	NPC212559
Intermediate Similarity	0.7634	NPC298884
Intermediate Similarity	0.763	NPC27394
Intermediate Similarity	0.763	NPC110958
Intermediate Similarity	0.763	NPC19890
Intermediate Similarity	0.7627	NPC470393
Intermediate Similarity	0.7627	NPC139891
Intermediate Similarity	0.7623	NPC26615
Intermediate Similarity	0.7623	NPC474920
Intermediate Similarity	0.7619	NPC471449
Intermediate Similarity	0.7619	NPC37858
Intermediate Similarity	0.7615	NPC280767
Intermediate Similarity	0.7615	NPC249836
Intermediate Similarity	0.7615	NPC289459
Intermediate Similarity	0.7611	NPC471581
Intermediate Similarity	0.7609	NPC76312
Intermediate Similarity	0.7607	NPC192596
Intermediate Similarity	0.7607	NPC298224
Intermediate Similarity	0.7607	NPC24327
Intermediate Similarity	0.7607	NPC12870
Intermediate Similarity	0.7603	NPC475852
Intermediate Similarity	0.7603	NPC2682
Intermediate Similarity	0.76	NPC185738
Intermediate Similarity	0.7594	NPC475880
Intermediate Similarity	0.7594	NPC2989
Intermediate Similarity	0.7591	NPC471542
Intermediate Similarity	0.7591	NPC281780
Intermediate Similarity	0.7589	NPC290038
Intermediate Similarity	0.7583	NPC75440
Intermediate Similarity	0.7583	NPC201959
Intermediate Similarity	0.7583	NPC245115
Intermediate Similarity	0.7581	NPC301321
Intermediate Similarity	0.7581	NPC473264
Intermediate Similarity	0.7581	NPC283169
Intermediate Similarity	0.7581	NPC296526
Intermediate Similarity	0.7581	NPC47194
Intermediate Similarity	0.7581	NPC475815
Intermediate Similarity	0.7578	NPC126935
Intermediate Similarity	0.7578	NPC216929
Intermediate Similarity	0.7578	NPC65933
Intermediate Similarity	0.7578	NPC57268
Intermediate Similarity	0.7578	NPC172676
Intermediate Similarity	0.7578	NPC312713
Intermediate Similarity	0.7576	NPC226661
Intermediate Similarity	0.7576	NPC474623
Intermediate Similarity	0.7576	NPC474651
Intermediate Similarity	0.7574	NPC475011
Intermediate Similarity	0.7574	NPC72796
Intermediate Similarity	0.7574	NPC44245
Intermediate Similarity	0.7563	NPC30416
Intermediate Similarity	0.7559	NPC14177
Intermediate Similarity	0.7557	NPC213552
Intermediate Similarity	0.7557	NPC101894
Intermediate Similarity	0.7557	NPC120225
Intermediate Similarity	0.7557	NPC474476
Intermediate Similarity	0.7554	NPC472523
Intermediate Similarity	0.7554	NPC100675
Intermediate Similarity	0.7554	NPC155552
Intermediate Similarity	0.7542	NPC108875
Intermediate Similarity	0.7542	NPC12987
Intermediate Similarity	0.7542	NPC38079
Intermediate Similarity	0.7542	NPC474603
Intermediate Similarity	0.7542	NPC38209
Intermediate Similarity	0.7541	NPC54626
Intermediate Similarity	0.7541	NPC275627
Intermediate Similarity	0.754	NPC474040
Intermediate Similarity	0.754	NPC205502
Intermediate Similarity	0.7538	NPC470163
Intermediate Similarity	0.7538	NPC248557
Intermediate Similarity	0.7538	NPC221798
Intermediate Similarity	0.7538	NPC470162
Intermediate Similarity	0.7538	NPC78446
Intermediate Similarity	0.7538	NPC246704
Intermediate Similarity	0.7536	NPC202260
Intermediate Similarity	0.7521	NPC82016
Intermediate Similarity	0.7521	NPC51633
Intermediate Similarity	0.752	NPC163398
Intermediate Similarity	0.752	NPC19290
Intermediate Similarity	0.752	NPC33900
Intermediate Similarity	0.752	NPC312105

Drug Structure

NPD5585 OpenBabel08211708292D 26 28 0 0 1 0 0 0 0 0999 V2000 0.3660 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 -0.5000 1.8660 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 -2.7321 1.0000 0.0000 C 0 0 0 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 -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 -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 -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 16 1 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 18 26 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 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	350.19
ALogP	1.9612
MLogP	3.66
XLogP	7.228
HDA	2
HBD	0
Rotatable Bonds	11
TPSA	35.53
RO5 Violation	1