NPASS Natural Product

Natural Product: NPC276490

Natural Product ID:	NPC276490
Common Name:	(R)-3-(4-Hydroxybenzyl)-7-Methoxychroman-6-Ol
IUPAC Name:	(3R)-3-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-chromen-6-ol
Synonyms:
Molecular Formula:	C17H18O4
Standard InCHIKey:	FLRPAVYKQSVYEK-GFCCVEGCSA-N
Standard InCHI:	InChI=1S/C17H18O4/c1-20-17-9-16-13(8-15(17)19)7-12(10-21-16)6-11-2-4-14(18)5-3-11/h2-5,8-9,12,18-19H,6-7,10H2,1H3/t12-/m1/s1
Canonical SMILES:	COc1cc2OC[C@@H](Cc2cc1O)Cc1ccc(cc1)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
NPO20812	Soymida febrifuga	Species	Meliaceae	Eukaryota		Myanmar		PMID[19689125]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	22200	nM	21705224
NPT2	Others	Unspecified		IC50	=	75400	nM	19734910
NPT81	Cell Line	A549	Homo sapiens	IC50	=	19100	nM	20937542
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	37800	nM	23252603
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	=	17500	nM	DrugMatrix in vitro pharmacology data

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 NPC276490 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	289
0.1-0.2	1156
0.2-0.3	2774
0.3-0.4	7440
0.4-0.5	5816
0.5-0.6	2314
0.6-0.7	4036
0.7-0.8	4847
0.8-0.85	1320
0.85-0.9	605
0.9-0.95	232
0.95-1	60

Similarity Score	Similarity Level	Natural Product ID
0.9924	High Similarity	NPC319647
0.9924	High Similarity	NPC245207
0.9924	High Similarity	NPC127218
0.9924	High Similarity	NPC25966
0.9847	High Similarity	NPC474282
0.9847	High Similarity	NPC107551
0.9847	High Similarity	NPC103976
0.9847	High Similarity	NPC326797
0.9847	High Similarity	NPC102904
0.9847	High Similarity	NPC176051
0.9846	High Similarity	NPC195022
0.9774	High Similarity	NPC471389
0.9771	High Similarity	NPC173660
0.9771	High Similarity	NPC162659
0.9771	High Similarity	NPC270456
0.9771	High Similarity	NPC248727
0.9771	High Similarity	NPC265433
0.9769	High Similarity	NPC317380
0.9701	High Similarity	NPC107161
0.9699	High Similarity	NPC259519
0.9695	High Similarity	NPC121812
0.9695	High Similarity	NPC94750
0.9695	High Similarity	NPC112246
0.9695	High Similarity	NPC112939
0.9695	High Similarity	NPC470356
0.9695	High Similarity	NPC474206
0.9627	High Similarity	NPC247291
0.9624	High Similarity	NPC70682
0.9624	High Similarity	NPC260741
0.9624	High Similarity	NPC471388
0.9621	High Similarity	NPC472336
0.9621	High Similarity	NPC230734
0.9621	High Similarity	NPC306441
0.9621	High Similarity	NPC472334
0.9621	High Similarity	NPC474639
0.9621	High Similarity	NPC16435
0.9621	High Similarity	NPC227503
0.9618	High Similarity	NPC106215
0.9615	High Similarity	NPC86655
0.9615	High Similarity	NPC202762
0.9615	High Similarity	NPC127624
0.9559	High Similarity	NPC12641
0.9559	High Similarity	NPC280092
0.9559	High Similarity	NPC45257
0.9559	High Similarity	NPC93323
0.9552	High Similarity	NPC254759
0.9552	High Similarity	NPC309124
0.9552	High Similarity	NPC27495
0.9552	High Similarity	NPC184797
0.9552	High Similarity	NPC160283
0.9549	High Similarity	NPC211549
0.9545	High Similarity	NPC47398
0.9545	High Similarity	NPC260898
0.9545	High Similarity	NPC61946
0.9545	High Similarity	NPC151224
0.9545	High Similarity	NPC234333
0.9545	High Similarity	NPC472337
0.9542	High Similarity	NPC229442
0.9542	High Similarity	NPC168059
0.9542	High Similarity	NPC11060
0.9485	High Similarity	NPC102044
0.9485	High Similarity	NPC47633
0.9485	High Similarity	NPC85264
0.9481	High Similarity	NPC35216
0.9478	High Similarity	NPC292882
0.9478	High Similarity	NPC473739
0.9478	High Similarity	NPC232164
0.9478	High Similarity	NPC236306
0.9474	High Similarity	NPC302701
0.9474	High Similarity	NPC269091
0.9466	High Similarity	NPC6451
0.9462	High Similarity	NPC214860
0.9462	High Similarity	NPC311680
0.9462	High Similarity	NPC299221
0.9462	High Similarity	NPC234488
0.9462	High Similarity	NPC51840
0.9416	High Similarity	NPC50250
0.9416	High Similarity	NPC63879
0.9412	High Similarity	NPC2613
0.9412	High Similarity	NPC59841
0.9412	High Similarity	NPC475891
0.9412	High Similarity	NPC204347
0.9398	High Similarity	NPC473413
0.9398	High Similarity	NPC134968
0.9398	High Similarity	NPC164787
0.9394	High Similarity	NPC475840
0.9394	High Similarity	NPC263064
0.9389	High Similarity	NPC12275
0.9389	High Similarity	NPC45715
0.9389	High Similarity	NPC232275
0.9389	High Similarity	NPC474356
0.9385	High Similarity	NPC10225
0.9385	High Similarity	NPC58164
0.9385	High Similarity	NPC45824
0.9353	High Similarity	NPC16269
0.9353	High Similarity	NPC21776
0.9348	High Similarity	NPC307466
0.9343	High Similarity	NPC477616
0.9338	High Similarity	NPC311530
0.9328	High Similarity	NPC234952
0.9328	High Similarity	NPC470802
0.9323	High Similarity	NPC478085
0.9323	High Similarity	NPC170694
0.9323	High Similarity	NPC310854
0.9318	High Similarity	NPC261619
0.9318	High Similarity	NPC201587
0.9318	High Similarity	NPC61477
0.9318	High Similarity	NPC253105
0.9318	High Similarity	NPC185604
0.9318	High Similarity	NPC15658
0.9318	High Similarity	NPC78770
0.9318	High Similarity	NPC219876
0.9318	High Similarity	NPC126029
0.9313	High Similarity	NPC224157
0.9313	High Similarity	NPC192687
0.9313	High Similarity	NPC91291
0.9313	High Similarity	NPC220935
0.9308	High Similarity	NPC226331
0.9308	High Similarity	NPC266691
0.9308	High Similarity	NPC46274
0.9275	High Similarity	NPC473108
0.9265	High Similarity	NPC22317
0.9254	High Similarity	NPC201357
0.9254	High Similarity	NPC255147
0.9254	High Similarity	NPC281521
0.9242	High Similarity	NPC42760
0.9242	High Similarity	NPC220825
0.9242	High Similarity	NPC268342
0.9242	High Similarity	NPC268266
0.9242	High Similarity	NPC472597
0.9237	High Similarity	NPC190144
0.9231	High Similarity	NPC124452
0.9231	High Similarity	NPC210355
0.9231	High Similarity	NPC282000
0.9231	High Similarity	NPC159968
0.9231	High Similarity	NPC216836
0.9231	High Similarity	NPC236791
0.9231	High Similarity	NPC293054
0.9231	High Similarity	NPC324112
0.9231	High Similarity	NPC250432
0.9231	High Similarity	NPC169474
0.9231	High Similarity	NPC74817
0.9231	High Similarity	NPC246620
0.9231	High Similarity	NPC5447
0.9231	High Similarity	NPC82679
0.9214	High Similarity	NPC101376
0.9214	High Similarity	NPC227902
0.9203	High Similarity	NPC81638
0.9197	High Similarity	NPC87725
0.9197	High Similarity	NPC178054
0.9197	High Similarity	NPC263261
0.9191	High Similarity	NPC32630
0.9191	High Similarity	NPC19869
0.9179	High Similarity	NPC474478
0.9173	High Similarity	NPC160991
0.9173	High Similarity	NPC470752
0.9173	High Similarity	NPC7903
0.9173	High Similarity	NPC16208
0.9173	High Similarity	NPC184447
0.9173	High Similarity	NPC35932
0.9167	High Similarity	NPC472338
0.916	High Similarity	NPC31707
0.9154	High Similarity	NPC223136
0.9154	High Similarity	NPC28730
0.9154	High Similarity	NPC103823
0.9154	High Similarity	NPC214406
0.9154	High Similarity	NPC44748
0.9154	High Similarity	NPC18924
0.9154	High Similarity	NPC78974
0.9149	High Similarity	NPC281549
0.9149	High Similarity	NPC175976
0.9149	High Similarity	NPC166584
0.9149	High Similarity	NPC301961
0.9143	High Similarity	NPC211758
0.9143	High Similarity	NPC87794
0.9143	High Similarity	NPC112251
0.913	High Similarity	NPC472335
0.913	High Similarity	NPC472332
0.9124	High Similarity	NPC266197
0.9124	High Similarity	NPC291101
0.9118	High Similarity	NPC25111
0.9118	High Similarity	NPC6262
0.9118	High Similarity	NPC90615
0.9118	High Similarity	NPC73535
0.9118	High Similarity	NPC201145
0.9118	High Similarity	NPC272157
0.9104	High Similarity	NPC158331
0.9104	High Similarity	NPC36661
0.9104	High Similarity	NPC37196
0.9104	High Similarity	NPC269528
0.9104	High Similarity	NPC94236
0.9098	High Similarity	NPC309787
0.9098	High Similarity	NPC474017
0.9091	High Similarity	NPC202582
0.9091	High Similarity	NPC226788
0.9091	High Similarity	NPC3439
0.9091	High Similarity	NPC210623
0.9091	High Similarity	NPC5851
0.9091	High Similarity	NPC476968
0.9091	High Similarity	NPC170844

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC276490 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	280
0.1-0.2	893
0.2-0.3	1611
0.3-0.4	2699
0.4-0.5	1778
0.5-0.6	964
0.6-0.7	708
0.7-0.8	206
0.8-0.85	13
0.85-0.9	4
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9318	High Similarity	NPD1613	Approved
0.9318	High Similarity	NPD1612	Clinical (unspecified phase)
0.9308	High Similarity	NPD1529	Clinical (unspecified phase)
0.9231	High Similarity	NPD1530	Clinical (unspecified phase)
0.9091	High Similarity	NPD3027	Phase 3
0.8731	High Similarity	NPD4908	Phase 1
0.8626	High Similarity	NPD1610	Phase 2
0.8603	High Similarity	NPD4907	Clinical (unspecified phase)
0.8519	High Similarity	NPD2861	Phase 2
0.8456	Intermediate Similarity	NPD1934	Approved
0.84	Intermediate Similarity	NPD2801	Approved
0.8321	Intermediate Similarity	NPD1548	Phase 1
0.8311	Intermediate Similarity	NPD1653	Approved
0.8278	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8222	Intermediate Similarity	NPD4749	Approved
0.8129	Intermediate Similarity	NPD4625	Phase 3
0.8116	Intermediate Similarity	NPD3018	Phase 2
0.8071	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.8052	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8038	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8038	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8038	Intermediate Similarity	NPD6166	Phase 2
0.7956	Intermediate Similarity	NPD2982	Phase 2
0.7956	Intermediate Similarity	NPD2983	Phase 2
0.7955	Intermediate Similarity	NPD6671	Approved
0.7939	Intermediate Similarity	NPD5283	Phase 1
0.7935	Intermediate Similarity	NPD3882	Suspended
0.7923	Intermediate Similarity	NPD228	Approved
0.7919	Intermediate Similarity	NPD1511	Approved
0.7883	Intermediate Similarity	NPD2981	Phase 2
0.784	Intermediate Similarity	NPD7074	Phase 3
0.7834	Intermediate Similarity	NPD6234	Discontinued
0.7832	Intermediate Similarity	NPD4060	Phase 1
0.7815	Intermediate Similarity	NPD1512	Approved
0.7785	Intermediate Similarity	NPD5494	Approved
0.7778	Intermediate Similarity	NPD7054	Approved
0.7778	Intermediate Similarity	NPD5844	Phase 1
0.777	Intermediate Similarity	NPD6674	Discontinued
0.777	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD3817	Phase 2
0.7736	Intermediate Similarity	NPD7199	Phase 2
0.773	Intermediate Similarity	NPD7472	Approved
0.7716	Intermediate Similarity	NPD3818	Discontinued
0.7708	Intermediate Similarity	NPD1558	Phase 1
0.7698	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD7549	Discontinued
0.7692	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7681	Intermediate Similarity	NPD1091	Approved
0.764	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7634	Intermediate Similarity	NPD3022	Approved
0.7634	Intermediate Similarity	NPD3021	Approved
0.7632	Intermediate Similarity	NPD7447	Phase 1
0.7628	Intermediate Similarity	NPD37	Approved
0.7613	Intermediate Similarity	NPD4675	Approved
0.7613	Intermediate Similarity	NPD4678	Approved
0.7607	Intermediate Similarity	NPD7228	Approved
0.7595	Intermediate Similarity	NPD4966	Approved
0.7595	Intermediate Similarity	NPD4965	Approved
0.7595	Intermediate Similarity	NPD4967	Phase 2
0.7586	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD3620	Phase 2
0.7582	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD1465	Phase 2
0.7576	Intermediate Similarity	NPD6797	Phase 2
0.7568	Intermediate Similarity	NPD6099	Approved
0.7568	Intermediate Similarity	NPD6100	Approved
0.7566	Intermediate Similarity	NPD7212	Phase 2
0.7566	Intermediate Similarity	NPD7213	Phase 3
0.7557	Intermediate Similarity	NPD2684	Approved
0.7554	Intermediate Similarity	NPD422	Phase 1
0.7551	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD4536	Approved
0.7551	Intermediate Similarity	NPD4538	Approved
0.755	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7538	Intermediate Similarity	NPD968	Approved
0.7535	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD5124	Phase 1
0.7534	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD1652	Phase 2
0.7533	Intermediate Similarity	NPD5177	Phase 3
0.753	Intermediate Similarity	NPD7251	Discontinued
0.7518	Intermediate Similarity	NPD8651	Approved
0.7517	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD7266	Discontinued
0.7517	Intermediate Similarity	NPD3540	Phase 1
0.7517	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4380	Phase 2
0.75	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7808	Phase 3
0.747	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD1549	Phase 2
0.7463	Intermediate Similarity	NPD7843	Approved
0.745	Intermediate Similarity	NPD3539	Phase 1
0.7447	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD7075	Discontinued
0.7429	Intermediate Similarity	NPD3705	Approved
0.7426	Intermediate Similarity	NPD7157	Approved
0.7413	Intermediate Similarity	NPD6584	Phase 3
0.7397	Intermediate Similarity	NPD6233	Phase 2
0.7396	Intermediate Similarity	NPD8053	Approved
0.7396	Intermediate Similarity	NPD8054	Approved
0.7383	Intermediate Similarity	NPD5588	Approved
0.7383	Intermediate Similarity	NPD5960	Phase 3
0.7368	Intermediate Similarity	NPD3892	Phase 2
0.7368	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD6232	Discontinued
0.7358	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD3496	Discontinued
0.7348	Intermediate Similarity	NPD290	Approved
0.7342	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7473	Discontinued
0.7329	Intermediate Similarity	NPD6798	Discontinued
0.7325	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD4005	Discontinued
0.7312	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD5402	Approved
0.7297	Intermediate Similarity	NPD6355	Discontinued
0.729	Intermediate Similarity	NPD4123	Phase 3
0.729	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD6516	Phase 2
0.7286	Intermediate Similarity	NPD5846	Approved
0.7273	Intermediate Similarity	NPD6696	Suspended
0.7273	Intermediate Similarity	NPD5058	Phase 3
0.7273	Intermediate Similarity	NPD7124	Phase 2
0.7267	Intermediate Similarity	NPD1510	Phase 2
0.726	Intermediate Similarity	NPD7095	Approved
0.7255	Intermediate Similarity	NPD3750	Approved
0.7255	Intermediate Similarity	NPD7466	Approved
0.7255	Intermediate Similarity	NPD6331	Phase 2
0.725	Intermediate Similarity	NPD7819	Suspended
0.7239	Intermediate Similarity	NPD4750	Phase 3
0.7231	Intermediate Similarity	NPD940	Approved
0.7231	Intermediate Similarity	NPD846	Approved
0.7226	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD6799	Approved
0.7226	Intermediate Similarity	NPD4357	Discontinued
0.7219	Intermediate Similarity	NPD6559	Discontinued
0.7219	Intermediate Similarity	NPD2935	Discontinued
0.7219	Intermediate Similarity	NPD2796	Approved
0.7209	Intermediate Similarity	NPD4663	Approved
0.7208	Intermediate Similarity	NPD2677	Approved
0.7208	Intermediate Similarity	NPD6190	Approved
0.7203	Intermediate Similarity	NPD6583	Phase 3
0.7203	Intermediate Similarity	NPD6582	Phase 2
0.7194	Intermediate Similarity	NPD5536	Phase 2
0.7192	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD3060	Approved
0.7181	Intermediate Similarity	NPD230	Phase 1
0.7181	Intermediate Similarity	NPD5735	Approved
0.7179	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD5762	Approved
0.7171	Intermediate Similarity	NPD5763	Approved
0.7171	Intermediate Similarity	NPD1375	Discontinued
0.7169	Intermediate Similarity	NPD2489	Approved
0.7169	Intermediate Similarity	NPD27	Approved
0.7168	Intermediate Similarity	NPD7906	Approved
0.7154	Intermediate Similarity	NPD1242	Phase 1
0.7152	Intermediate Similarity	NPD3787	Discontinued
0.7151	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5929	Approved
0.7143	Intermediate Similarity	NPD4110	Phase 3
0.7143	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD7313	Approved
0.7135	Intermediate Similarity	NPD4578	Approved
0.7135	Intermediate Similarity	NPD7311	Approved
0.7135	Intermediate Similarity	NPD7312	Approved
0.7135	Intermediate Similarity	NPD7310	Approved
0.7135	Intermediate Similarity	NPD4577	Approved
0.7134	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD7411	Suspended
0.7124	Intermediate Similarity	NPD2424	Discontinued
0.7122	Intermediate Similarity	NPD7340	Approved
0.7118	Intermediate Similarity	NPD7240	Approved
0.7115	Intermediate Similarity	NPD1774	Approved
0.7114	Intermediate Similarity	NPD1240	Approved
0.7114	Intermediate Similarity	NPD2238	Phase 2
0.7108	Intermediate Similarity	NPD2970	Approved
0.7108	Intermediate Similarity	NPD2969	Approved
0.7103	Intermediate Similarity	NPD2797	Approved
0.7097	Intermediate Similarity	NPD2219	Phase 1
0.7093	Intermediate Similarity	NPD7309	Approved
0.7092	Intermediate Similarity	NPD1357	Approved
0.7091	Intermediate Similarity	NPD1247	Approved
0.7091	Intermediate Similarity	NPD6959	Discontinued
0.7089	Intermediate Similarity	NPD2122	Discontinued
0.7089	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD7097	Phase 1
0.7086	Intermediate Similarity	NPD6111	Discontinued
0.7081	Intermediate Similarity	NPD6801	Discontinued
0.7081	Intermediate Similarity	NPD3382	Approved
0.7081	Intermediate Similarity	NPD3384	Approved

Structure

NPC276490 OpenBabel07101718202D 21 23 0 0 1 0 0 0 0 0999 V2000 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -2.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 O 0 0 0 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 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 12 6 1 1 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46883147
ChEMBL	CHEMBL1079194
ZINC

Physicochemical Properties

Molecular Weight:	286.12
ALogP:	-0.7786
MLogP:	2.89
XLogP:	2.895
# Rotatable Bonds:	6
Polar Surface Area:	58.92
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	21

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