NPASS Natural Product

Natural Product: NPC181334

Natural Product ID:	NPC181334
Common Name:	6Beta,12-Dihydroxy-13-Methyl-Ent-Podocarp-8,11,13-Trien-3-One
IUPAC Name:	(4aR,10R,10aS)-6,10-dihydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
Synonyms:
Molecular Formula:	C18H24O3
Standard InCHIKey:	CRCGZPVGNSFIDX-KYJSFNMBSA-N
Standard InCHI:	InChI=1S/C18H24O3/c1-10-7-11-8-14(20)16-17(2,3)15(21)5-6-18(16,4)12(11)9-13(10)19/h7,9,14,16,19-20H,5-6,8H2,1-4H3/t14-,16-,18+/m1/s1
Canonical SMILES:	O[C@@H]1Cc2cc(C)c(cc2[C@]2([C@H]1C(C)(C)C(=O)CC2)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO8960	Flueggea virosa	Species	Phyllanthaceae	Eukaryota	roots	Pingtung County, Taiwan	2011-SEP	PMID[24400834]
NPO8960	Flueggea virosa	Species	Phyllanthaceae	Eukaryota				UNPD*
NPO1253	Nasturtium officinale	Species	Brassicaceae	Eukaryota				UNPD*
NPO670	Hyrtios gumminae	Species	Thorectidae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
EC50	1
IC50	1
Others	1

Activity Type	# Activity
Organism	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio IC50/EC50	=	5.5		24400834
NPT2	Others	Unspecified		IC50	=	291600	nM	24400834
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	52800	nM	24400834

Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC181334 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	188
0.1-0.2	987
0.2-0.3	1651
0.3-0.4	4038
0.4-0.5	7347
0.5-0.6	6481
0.6-0.7	8074
0.7-0.8	1852
0.8-0.85	184
0.85-0.9	60
0.9-0.95	25
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9746	High Similarity	NPC471187
0.9583	High Similarity	NPC87985
0.9496	High Similarity	NPC11250
0.9417	High Similarity	NPC198014
0.9328	High Similarity	NPC259703
0.9328	High Similarity	NPC32322
0.9262	High Similarity	NPC137750
0.925	High Similarity	NPC154696
0.925	High Similarity	NPC253627
0.925	High Similarity	NPC162935
0.925	High Similarity	NPC249340
0.9231	High Similarity	NPC477137
0.9231	High Similarity	NPC308311
0.9231	High Similarity	NPC38893
0.9174	High Similarity	NPC176208
0.9145	High Similarity	NPC192948
0.9145	High Similarity	NPC35797
0.9134	High Similarity	NPC78307
0.9127	High Similarity	NPC471851
0.9076	High Similarity	NPC471671
0.9068	High Similarity	NPC219112
0.9062	High Similarity	NPC202225
0.9032	High Similarity	NPC71610
0.9016	High Similarity	NPC121168
0.9008	High Similarity	NPC241001
0.9	High Similarity	NPC475957
0.9	High Similarity	NPC469644
0.8992	High Similarity	NPC477136
0.8992	High Similarity	NPC172219
0.8992	High Similarity	NPC304510
0.8983	High Similarity	NPC147179
0.8976	High Similarity	NPC476847
0.896	High Similarity	NPC262936
0.896	High Similarity	NPC30491
0.896	High Similarity	NPC78364
0.896	High Similarity	NPC176130
0.896	High Similarity	NPC69424
0.896	High Similarity	NPC84672
0.8926	High Similarity	NPC190501
0.8926	High Similarity	NPC478121
0.8926	High Similarity	NPC318552
0.8908	High Similarity	NPC469663
0.8908	High Similarity	NPC92
0.8908	High Similarity	NPC308828
0.8906	High Similarity	NPC165612
0.8898	High Similarity	NPC268160
0.8898	High Similarity	NPC108129
0.8843	High Similarity	NPC42657
0.8837	High Similarity	NPC477139
0.8828	High Similarity	NPC291001
0.8819	High Similarity	NPC276238
0.881	High Similarity	NPC72667
0.8803	High Similarity	NPC176279
0.8803	High Similarity	NPC260323
0.876	High Similarity	NPC154030
0.876	High Similarity	NPC469609
0.874	High Similarity	NPC3009
0.873	High Similarity	NPC254492
0.872	High Similarity	NPC199273
0.8702	High Similarity	NPC103082
0.8692	High Similarity	NPC49742
0.8672	High Similarity	NPC171460
0.8672	High Similarity	NPC206028
0.8672	High Similarity	NPC303910
0.8644	High Similarity	NPC471188
0.8595	High Similarity	NPC471668
0.8593	High Similarity	NPC272907
0.8593	High Similarity	NPC2681
0.8583	High Similarity	NPC269598
0.8583	High Similarity	NPC195922
0.8571	High Similarity	NPC15127
0.8571	High Similarity	NPC152525
0.8571	High Similarity	NPC68756
0.8571	High Similarity	NPC250323
0.8571	High Similarity	NPC228425
0.8559	High Similarity	NPC132720
0.8559	High Similarity	NPC141782
0.855	High Similarity	NPC111845
0.855	High Similarity	NPC314048
0.8548	High Similarity	NPC164852
0.8537	High Similarity	NPC79933
0.8537	High Similarity	NPC473974
0.8537	High Similarity	NPC31296
0.8537	High Similarity	NPC258366
0.8529	High Similarity	NPC248068
0.8519	High Similarity	NPC3218
0.8519	High Similarity	NPC471853
0.8468	Intermediate Similarity	NPC260832
0.8468	Intermediate Similarity	NPC135467
0.8462	Intermediate Similarity	NPC151477
0.8455	Intermediate Similarity	NPC164649
0.8455	Intermediate Similarity	NPC48342
0.845	Intermediate Similarity	NPC96024
0.8425	Intermediate Similarity	NPC234890
0.8425	Intermediate Similarity	NPC75432
0.8425	Intermediate Similarity	NPC74507
0.8421	Intermediate Similarity	NPC153088
0.8417	Intermediate Similarity	NPC46940
0.8417	Intermediate Similarity	NPC143685
0.8413	Intermediate Similarity	NPC471794
0.8413	Intermediate Similarity	NPC478058
0.8413	Intermediate Similarity	NPC282577
0.8409	Intermediate Similarity	NPC475457
0.8409	Intermediate Similarity	NPC475346
0.8409	Intermediate Similarity	NPC475627
0.8409	Intermediate Similarity	NPC18982
0.8409	Intermediate Similarity	NPC138472
0.8403	Intermediate Similarity	NPC13482
0.84	Intermediate Similarity	NPC328504
0.8397	Intermediate Similarity	NPC93015
0.8387	Intermediate Similarity	NPC182240
0.8387	Intermediate Similarity	NPC93071
0.8387	Intermediate Similarity	NPC126002
0.8385	Intermediate Similarity	NPC131684
0.8372	Intermediate Similarity	NPC471077
0.8347	Intermediate Similarity	NPC715
0.8346	Intermediate Similarity	NPC293454
0.8346	Intermediate Similarity	NPC273683
0.8346	Intermediate Similarity	NPC275145
0.8333	Intermediate Similarity	NPC95716
0.8333	Intermediate Similarity	NPC31936
0.8333	Intermediate Similarity	NPC471189
0.8333	Intermediate Similarity	NPC478164
0.832	Intermediate Similarity	NPC133389
0.832	Intermediate Similarity	NPC183339
0.832	Intermediate Similarity	NPC473136
0.832	Intermediate Similarity	NPC234337
0.8308	Intermediate Similarity	NPC48248
0.8306	Intermediate Similarity	NPC328694
0.8305	Intermediate Similarity	NPC228737
0.8295	Intermediate Similarity	NPC321822
0.8295	Intermediate Similarity	NPC325294
0.8293	Intermediate Similarity	NPC474358
0.8293	Intermediate Similarity	NPC257540
0.8293	Intermediate Similarity	NPC474387
0.8293	Intermediate Similarity	NPC137496
0.8293	Intermediate Similarity	NPC154511
0.8293	Intermediate Similarity	NPC247858
0.8291	Intermediate Similarity	NPC117115
0.8273	Intermediate Similarity	NPC126707
0.8271	Intermediate Similarity	NPC476282
0.8271	Intermediate Similarity	NPC52407
0.8268	Intermediate Similarity	NPC152946
0.8268	Intermediate Similarity	NPC71094
0.8264	Intermediate Similarity	NPC286222
0.8261	Intermediate Similarity	NPC135524
0.8261	Intermediate Similarity	NPC308572
0.8261	Intermediate Similarity	NPC474961
0.8261	Intermediate Similarity	NPC477209
0.8258	Intermediate Similarity	NPC243305
0.8254	Intermediate Similarity	NPC21216
0.824	Intermediate Similarity	NPC151197
0.8235	Intermediate Similarity	NPC11554
0.8227	Intermediate Similarity	NPC5568
0.8226	Intermediate Similarity	NPC16030
0.8222	Intermediate Similarity	NPC472308
0.822	Intermediate Similarity	NPC21594
0.8217	Intermediate Similarity	NPC4286
0.8217	Intermediate Similarity	NPC124030
0.8217	Intermediate Similarity	NPC76119
0.8217	Intermediate Similarity	NPC123506
0.8214	Intermediate Similarity	NPC478160
0.8211	Intermediate Similarity	NPC469719
0.8209	Intermediate Similarity	NPC213122
0.8201	Intermediate Similarity	NPC100242
0.8201	Intermediate Similarity	NPC477207
0.8189	Intermediate Similarity	NPC77569
0.8189	Intermediate Similarity	NPC369
0.8189	Intermediate Similarity	NPC293831
0.8189	Intermediate Similarity	NPC142198
0.8188	Intermediate Similarity	NPC305845
0.8188	Intermediate Similarity	NPC204045
0.8182	Intermediate Similarity	NPC151537
0.8182	Intermediate Similarity	NPC322753
0.8182	Intermediate Similarity	NPC253488
0.8182	Intermediate Similarity	NPC77772
0.8182	Intermediate Similarity	NPC136588
0.8182	Intermediate Similarity	NPC199253
0.8182	Intermediate Similarity	NPC470725
0.8167	Intermediate Similarity	NPC58865
0.8162	Intermediate Similarity	NPC49911
0.8162	Intermediate Similarity	NPC277559
0.8156	Intermediate Similarity	NPC474991
0.8154	Intermediate Similarity	NPC43000
0.8154	Intermediate Similarity	NPC100414
0.8151	Intermediate Similarity	NPC27252
0.8151	Intermediate Similarity	NPC472979
0.8148	Intermediate Similarity	NPC283088
0.8148	Intermediate Similarity	NPC472804
0.814	Intermediate Similarity	NPC142956
0.814	Intermediate Similarity	NPC231767
0.814	Intermediate Similarity	NPC173978
0.8136	Intermediate Similarity	NPC243601
0.8136	Intermediate Similarity	NPC471186
0.8134	Intermediate Similarity	NPC59459
0.8134	Intermediate Similarity	NPC115458
0.8125	Intermediate Similarity	NPC321402
0.812	Intermediate Similarity	NPC258073
0.812	Intermediate Similarity	NPC474517
0.812	Intermediate Similarity	NPC72669

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC181334 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	213
0.1-0.2	921
0.2-0.3	1155
0.3-0.4	2385
0.4-0.5	2335
0.5-0.6	1397
0.6-0.7	639
0.7-0.8	105
0.8-0.85	9
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8926	High Similarity	NPD3019	Approved
0.877	High Similarity	NPD2932	Approved
0.8455	Intermediate Similarity	NPD3091	Approved
0.8397	Intermediate Similarity	NPD6663	Approved
0.8372	Intermediate Similarity	NPD5736	Approved
0.8254	Intermediate Similarity	NPD3023	Approved
0.8254	Intermediate Similarity	NPD3026	Approved
0.824	Intermediate Similarity	NPD3024	Approved
0.824	Intermediate Similarity	NPD3025	Approved
0.8189	Intermediate Similarity	NPD3092	Approved
0.8031	Intermediate Similarity	NPD3095	Discontinued
0.7939	Intermediate Similarity	NPD3094	Phase 2
0.7907	Intermediate Similarity	NPD1201	Approved
0.7872	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.7851	Intermediate Similarity	NPD2342	Discontinued
0.7826	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7823	Intermediate Similarity	NPD7635	Approved
0.7812	Intermediate Similarity	NPD1651	Approved
0.7803	Intermediate Similarity	NPD1470	Approved
0.7752	Intermediate Similarity	NPD4059	Approved
0.7727	Intermediate Similarity	NPD1283	Approved
0.7708	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7698	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD7003	Approved
0.7676	Intermediate Similarity	NPD8166	Discontinued
0.7674	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD1809	Phase 2
0.7563	Intermediate Similarity	NPD3020	Approved
0.7542	Intermediate Similarity	NPD288	Approved
0.7536	Intermediate Similarity	NPD3620	Phase 2
0.7536	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7536	Intermediate Similarity	NPD4140	Approved
0.7518	Intermediate Similarity	NPD6099	Approved
0.7518	Intermediate Similarity	NPD5406	Approved
0.7518	Intermediate Similarity	NPD6100	Approved
0.7518	Intermediate Similarity	NPD5408	Approved
0.7518	Intermediate Similarity	NPD5404	Approved
0.7518	Intermediate Similarity	NPD5405	Approved
0.7517	Intermediate Similarity	NPD7390	Discontinued
0.75	Intermediate Similarity	NPD1281	Approved
0.7481	Intermediate Similarity	NPD4626	Approved
0.7464	Intermediate Similarity	NPD8032	Phase 2
0.7458	Intermediate Similarity	NPD844	Approved
0.7442	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD4750	Phase 3
0.7429	Intermediate Similarity	NPD4097	Suspended
0.7422	Intermediate Similarity	NPD5951	Approved
0.7415	Intermediate Similarity	NPD6273	Approved
0.7388	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7373	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD2286	Discontinued
0.7344	Intermediate Similarity	NPD7159	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD7743	Approved
0.7324	Intermediate Similarity	NPD7742	Approved
0.7323	Intermediate Similarity	NPD6124	Clinical (unspecified phase)
0.7311	Intermediate Similarity	NPD2860	Approved
0.7311	Intermediate Similarity	NPD2859	Approved
0.7302	Intermediate Similarity	NPD3021	Approved
0.7302	Intermediate Similarity	NPD3022	Approved
0.7288	Intermediate Similarity	NPD845	Approved
0.7287	Intermediate Similarity	NPD2629	Approved
0.7286	Intermediate Similarity	NPD2979	Phase 3
0.7286	Intermediate Similarity	NPD4060	Phase 1
0.7273	Intermediate Similarity	NPD4093	Discontinued
0.7273	Intermediate Similarity	NPD5691	Approved
0.7267	Intermediate Similarity	NPD7458	Discontinued
0.7267	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD5327	Phase 3
0.7239	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD37	Approved
0.7236	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD5735	Approved
0.723	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD2934	Approved
0.7227	Intermediate Similarity	NPD2933	Approved
0.7226	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD4624	Approved
0.7218	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7218	Intermediate Similarity	NPD1751	Approved
0.7209	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD4208	Discontinued
0.7153	Intermediate Similarity	NPD2438	Suspended
0.7143	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD1755	Approved
0.7123	Intermediate Similarity	NPD3638	Discontinued
0.7122	Intermediate Similarity	NPD2606	Approved
0.7122	Intermediate Similarity	NPD2605	Approved
0.7103	Intermediate Similarity	NPD2346	Discontinued
0.7099	Intermediate Similarity	NPD3317	Approved
0.7097	Intermediate Similarity	NPD4965	Approved
0.7097	Intermediate Similarity	NPD4966	Approved
0.7097	Intermediate Similarity	NPD4967	Phase 2
0.709	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD5156	Approved
0.7071	Intermediate Similarity	NPD5155	Approved
0.7071	Intermediate Similarity	NPD7008	Discontinued
0.7063	Intermediate Similarity	NPD6353	Approved
0.7059	Intermediate Similarity	NPD3972	Approved
0.705	Intermediate Similarity	NPD3636	Approved
0.705	Intermediate Similarity	NPD3635	Approved
0.705	Intermediate Similarity	NPD3637	Approved
0.7045	Intermediate Similarity	NPD7325	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD4477	Approved
0.7034	Intermediate Similarity	NPD2531	Phase 2
0.7034	Intermediate Similarity	NPD2935	Discontinued
0.7034	Intermediate Similarity	NPD4476	Approved
0.7029	Intermediate Similarity	NPD1164	Approved
0.7025	Intermediate Similarity	NPD6959	Discontinued
0.7021	Intermediate Similarity	NPD3764	Approved
0.7021	Intermediate Similarity	NPD6798	Discontinued
0.7006	Intermediate Similarity	NPD6234	Discontinued
0.7	Intermediate Similarity	NPD3594	Approved
0.7	Intermediate Similarity	NPD3595	Approved
0.6993	Remote Similarity	NPD6355	Discontinued
0.698	Remote Similarity	NPD3300	Phase 2
0.6978	Remote Similarity	NPD2195	Approved
0.6978	Remote Similarity	NPD2194	Approved
0.6977	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD2799	Discontinued
0.6963	Remote Similarity	NPD4589	Approved
0.6963	Remote Similarity	NPD1778	Approved
0.6959	Remote Similarity	NPD4628	Phase 3
0.6959	Remote Similarity	NPD4110	Phase 3
0.6959	Remote Similarity	NPD3400	Discontinued
0.6959	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD7473	Discontinued
0.6957	Remote Similarity	NPD6696	Suspended
0.695	Remote Similarity	NPD4625	Phase 3
0.695	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD2861	Phase 2
0.6928	Remote Similarity	NPD3226	Approved
0.6906	Remote Similarity	NPD2797	Approved
0.6901	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD1792	Phase 2
0.6894	Remote Similarity	NPD497	Approved
0.6892	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD3645	Discontinued
0.6887	Remote Similarity	NPD2532	Approved
0.6887	Remote Similarity	NPD2534	Approved
0.6887	Remote Similarity	NPD2533	Approved
0.688	Remote Similarity	NPD940	Approved
0.688	Remote Similarity	NPD846	Approved
0.6875	Remote Similarity	NPD6232	Discontinued
0.6857	Remote Similarity	NPD2798	Approved
0.6838	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD1876	Approved
0.6831	Remote Similarity	NPD7095	Approved
0.6829	Remote Similarity	NPD4956	Approved
0.6821	Remote Similarity	NPD7041	Phase 2
0.6821	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD2229	Approved
0.6818	Remote Similarity	NPD496	Approved
0.6818	Remote Similarity	NPD498	Approved
0.6818	Remote Similarity	NPD2228	Approved
0.6818	Remote Similarity	NPD495	Approved
0.6818	Remote Similarity	NPD2234	Approved
0.6815	Remote Similarity	NPD5303	Approved
0.6815	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD5304	Approved
0.6813	Remote Similarity	NPD8127	Discontinued
0.681	Remote Similarity	NPD7228	Approved
0.6806	Remote Similarity	NPD943	Approved
0.6797	Remote Similarity	NPD7427	Discontinued
0.6791	Remote Similarity	NPD7340	Approved
0.6786	Remote Similarity	NPD4339	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD3268	Approved
0.6779	Remote Similarity	NPD6674	Discontinued
0.6776	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD7028	Phase 2
0.6772	Remote Similarity	NPD1237	Approved
0.6768	Remote Similarity	NPD5844	Phase 1
0.6765	Remote Similarity	NPD5585	Approved
0.6763	Remote Similarity	NPD4749	Approved
0.6761	Remote Similarity	NPD4908	Phase 1
0.6761	Remote Similarity	NPD4207	Discontinued
0.6759	Remote Similarity	NPD3657	Discovery
0.6757	Remote Similarity	NPD4726	Approved
0.6757	Remote Similarity	NPD5763	Approved
0.6757	Remote Similarity	NPD4721	Approved
0.6757	Remote Similarity	NPD4725	Approved
0.6757	Remote Similarity	NPD5762	Approved
0.6752	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD7819	Suspended
0.6747	Remote Similarity	NPD5039	Approved
0.6741	Remote Similarity	NPD7610	Discontinued
0.6736	Remote Similarity	NPD7715	Approved
0.6736	Remote Similarity	NPD7714	Approved
0.6727	Remote Similarity	NPD5190	Phase 2
0.672	Remote Similarity	NPD2066	Phase 3
0.6716	Remote Similarity	NPD256	Approved
0.6716	Remote Similarity	NPD255	Approved
0.6716	Remote Similarity	NPD4198	Discontinued
0.6712	Remote Similarity	NPD1607	Approved
0.6712	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD6831	Clinical (unspecified phase)

Structure

CID181334 OpenBabel06191715552D 21 23 0 0 1 0 0 0 0 0999 V2000 -3.4641 2.0000 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 1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 1.5000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 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 0.0000 -1.0000 0.0000 C 0 0 2 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 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 6 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 18 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	76321017
ChEMBL	CHEMBL3103104
ZINC

Physicochemical Properties

Molecular Weight:	288.17
ALogP:	0.6223
MLogP:	3.11
XLogP:	2.146
# Rotatable Bonds:	6
Polar Surface Area:	57.53
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	21

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