NPASS Natural Product

Natural Product: NPC162801

Natural Product ID:	NPC162801
Common Name:	(6As,11As)-6A-Ethoxymedicarpan
IUPAC Name:	(6aS,11aS)-6a-ethoxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-ol
Synonyms:	(6As,11As)-6A-Ethoxymedicarpan; (6As,11As)-6A-Ethoxymedicarpin
Molecular Formula:	C18H18O5
Standard InCHIKey:	XLMJRHLKCZWROJ-ZWKOTPCHSA-N
Standard InCHI:	InChI=1S/C18H18O5/c1-3-22-18-10-21-15-8-11(19)4-6-13(15)17(18)23-16-9-12(20-2)5-7-14(16)18/h4-9,17,19H,3,10H2,1-2H3/t17-,18+/m0/s1
Canonical SMILES:	CCO[C@@]12COc3c([C@@H]1Oc1c2ccc(c1)OC)ccc(c3)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Reference
NPO33288	brazilian red propolis	Species	NA	NA	Brazil	PMID[17950610]
NPO33288	brazilian red propolis	Species	NA	NA	Brazil	PMID[18440233]
NPO8300	Apis mellifera ligustica	Species	Apidae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
IC50	6
Others	1

Activity Type	# Activity
Cell Line	4
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT461	Cell Line	PANC-1	Homo sapiens	CD100	>	0.1	nM	17950610
NPT2	Others	Unspecified		IC50	>	100000	nM	18440233
NPT81	Cell Line	A549	Homo sapiens	IC50	>	100000	nM	18440233
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000	nM	18440233
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	>	100000	nM	18440233

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 NPC162801 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	236
0.1-0.2	1056
0.2-0.3	2106
0.3-0.4	5910
0.4-0.5	7672
0.5-0.6	2376
0.6-0.7	4661
0.7-0.8	5315
0.8-0.85	1148
0.85-0.9	282
0.9-0.95	97
0.95-1	30

Similarity Score	Similarity Level	Natural Product ID
0.9841	High Similarity	NPC85435
0.9764	High Similarity	NPC117048
0.9764	High Similarity	NPC124085
0.9612	High Similarity	NPC18189
0.9612	High Similarity	NPC20829
0.9612	High Similarity	NPC262585
0.9612	High Similarity	NPC3049
0.9606	High Similarity	NPC13005
0.96	High Similarity	NPC47283
0.96	High Similarity	NPC39064
0.96	High Similarity	NPC222572
0.96	High Similarity	NPC87224
0.9538	High Similarity	NPC474687
0.9531	High Similarity	NPC215037
0.9528	High Similarity	NPC164574
0.9528	High Similarity	NPC118114
0.9528	High Similarity	NPC268917
0.9528	High Similarity	NPC228369
0.9528	High Similarity	NPC196765
0.9528	High Similarity	NPC476166
0.9528	High Similarity	NPC207892
0.9528	High Similarity	NPC17343
0.9528	High Similarity	NPC129106
0.9528	High Similarity	NPC129784
0.9528	High Similarity	NPC206224
0.9528	High Similarity	NPC12875
0.9528	High Similarity	NPC150011
0.9528	High Similarity	NPC236014
0.9528	High Similarity	NPC280653
0.9528	High Similarity	NPC300875
0.9466	High Similarity	NPC475836
0.9457	High Similarity	NPC115335
0.9457	High Similarity	NPC223008
0.9457	High Similarity	NPC296915
0.9457	High Similarity	NPC198154
0.9457	High Similarity	NPC225696
0.9457	High Similarity	NPC97834
0.9449	High Similarity	NPC27187
0.9449	High Similarity	NPC470225
0.944	High Similarity	NPC262573
0.944	High Similarity	NPC26879
0.944	High Similarity	NPC471215
0.944	High Similarity	NPC283049
0.944	High Similarity	NPC50315
0.944	High Similarity	NPC230479
0.938	High Similarity	NPC92805
0.9375	High Similarity	NPC181497
0.9375	High Similarity	NPC103799
0.9375	High Similarity	NPC271945
0.9355	High Similarity	NPC76465
0.9355	High Similarity	NPC38761
0.9291	High Similarity	NPC274717
0.9291	High Similarity	NPC53986
0.9291	High Similarity	NPC38664
0.928	High Similarity	NPC256015
0.928	High Similarity	NPC294156
0.9274	High Similarity	NPC36016
0.9274	High Similarity	NPC100099
0.9248	High Similarity	NPC184797
0.9248	High Similarity	NPC27495
0.9248	High Similarity	NPC309124
0.9237	High Similarity	NPC151224
0.9225	High Similarity	NPC293203
0.9225	High Similarity	NPC211413
0.9225	High Similarity	NPC68205
0.9225	High Similarity	NPC118683
0.9225	High Similarity	NPC164804
0.9225	High Similarity	NPC244888
0.9219	High Similarity	NPC93962
0.9206	High Similarity	NPC17809
0.9206	High Similarity	NPC285040
0.9206	High Similarity	NPC207179
0.9206	High Similarity	NPC103420
0.9206	High Similarity	NPC167571
0.9206	High Similarity	NPC102540
0.9206	High Similarity	NPC188022
0.9206	High Similarity	NPC278552
0.9173	High Similarity	NPC232164
0.9173	High Similarity	NPC473739
0.9173	High Similarity	NPC236306
0.9167	High Similarity	NPC474639
0.9167	High Similarity	NPC227503
0.9167	High Similarity	NPC230734
0.9134	High Similarity	NPC276212
0.9127	High Similarity	NPC106914
0.9127	High Similarity	NPC197351
0.9127	High Similarity	NPC86502
0.9127	High Similarity	NPC246648
0.9127	High Similarity	NPC134195
0.9111	High Similarity	NPC107161
0.9111	High Similarity	NPC472353
0.9091	High Similarity	NPC94750
0.9091	High Similarity	NPC61946
0.9091	High Similarity	NPC164787
0.9091	High Similarity	NPC474206
0.9091	High Similarity	NPC112939
0.9091	High Similarity	NPC470356
0.9091	High Similarity	NPC121812
0.9091	High Similarity	NPC112246
0.9084	High Similarity	NPC11060
0.9084	High Similarity	NPC77196
0.907	High Similarity	NPC134360
0.9062	High Similarity	NPC149796
0.9051	High Similarity	NPC469557
0.9048	High Similarity	NPC474160
0.9044	High Similarity	NPC81638
0.904	High Similarity	NPC97432
0.904	High Similarity	NPC54972
0.904	High Similarity	NPC193364
0.904	High Similarity	NPC190454
0.9037	High Similarity	NPC5155
0.9037	High Similarity	NPC247291
0.9032	High Similarity	NPC93398
0.9032	High Similarity	NPC8283
0.9032	High Similarity	NPC258979
0.903	High Similarity	NPC471388
0.9023	High Similarity	NPC126101
0.9023	High Similarity	NPC234952
0.9023	High Similarity	NPC248727
0.9023	High Similarity	NPC269091
0.9023	High Similarity	NPC302701
0.9023	High Similarity	NPC265433
0.9023	High Similarity	NPC306441
0.9023	High Similarity	NPC173660
0.9023	High Similarity	NPC270456
0.9023	High Similarity	NPC162659
0.9023	High Similarity	NPC16435
0.8978	High Similarity	NPC280092
0.8978	High Similarity	NPC93323
0.8978	High Similarity	NPC45257
0.8978	High Similarity	NPC12641
0.8963	High Similarity	NPC160283
0.8963	High Similarity	NPC254759
0.8955	High Similarity	NPC211549
0.8955	High Similarity	NPC474282
0.8955	High Similarity	NPC102904
0.8955	High Similarity	NPC477938
0.8955	High Similarity	NPC176051
0.8955	High Similarity	NPC326797
0.8955	High Similarity	NPC103976
0.8955	High Similarity	NPC107551
0.8952	High Similarity	NPC172253
0.8952	High Similarity	NPC59561
0.8947	High Similarity	NPC47398
0.8947	High Similarity	NPC195022
0.8947	High Similarity	NPC234333
0.8947	High Similarity	NPC473413
0.8947	High Similarity	NPC260898
0.8939	High Similarity	NPC263064
0.8921	High Similarity	NPC16269
0.8921	High Similarity	NPC21776
0.8906	High Similarity	NPC81641
0.8905	High Similarity	NPC184607
0.8905	High Similarity	NPC47633
0.8905	High Similarity	NPC85264
0.8905	High Similarity	NPC102044
0.8897	High Similarity	NPC108674
0.8897	High Similarity	NPC87725
0.8897	High Similarity	NPC263261
0.8897	High Similarity	NPC471389
0.8889	High Similarity	NPC127218
0.8889	High Similarity	NPC245207
0.8889	High Similarity	NPC70682
0.8889	High Similarity	NPC260741
0.8889	High Similarity	NPC32630
0.8889	High Similarity	NPC319647
0.8889	High Similarity	NPC292487
0.8889	High Similarity	NPC292882
0.8889	High Similarity	NPC25966
0.8881	High Similarity	NPC141717
0.8881	High Similarity	NPC327735
0.8881	High Similarity	NPC470802
0.8872	High Similarity	NPC474478
0.8872	High Similarity	NPC476616
0.8872	High Similarity	NPC317380
0.8872	High Similarity	NPC476617
0.8872	High Similarity	NPC473107
0.8872	High Similarity	NPC476615
0.8864	High Similarity	NPC261619
0.8864	High Similarity	NPC127624
0.8864	High Similarity	NPC219876
0.8864	High Similarity	NPC126029
0.8864	High Similarity	NPC202762
0.8864	High Similarity	NPC61477
0.8864	High Similarity	NPC15658
0.8864	High Similarity	NPC86655
0.8864	High Similarity	NPC78770
0.8864	High Similarity	NPC185604
0.8846	High Similarity	NPC31707
0.8841	High Similarity	NPC475492
0.8841	High Similarity	NPC63879
0.8832	High Similarity	NPC2613
0.8832	High Similarity	NPC475891
0.8832	High Similarity	NPC204347
0.8832	High Similarity	NPC59841
0.8832	High Similarity	NPC470937
0.8819	High Similarity	NPC150026
0.8815	High Similarity	NPC262328
0.8815	High Similarity	NPC276490
0.8815	High Similarity	NPC87777

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC162801 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	233
0.1-0.2	833
0.2-0.3	1329
0.3-0.4	2572
0.4-0.5	2076
0.5-0.6	1102
0.6-0.7	753
0.7-0.8	246
0.8-0.85	8
0.85-0.9	6
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9141	High Similarity	NPD4908	Phase 1
0.904	High Similarity	NPD1610	Phase 2
0.9	High Similarity	NPD4907	Clinical (unspecified phase)
0.8864	High Similarity	NPD1613	Approved
0.8864	High Similarity	NPD1612	Clinical (unspecified phase)
0.872	High Similarity	NPD1548	Phase 1
0.8702	High Similarity	NPD1529	Clinical (unspecified phase)
0.8626	High Similarity	NPD1530	Clinical (unspecified phase)
0.8626	High Similarity	NPD2861	Phase 2
0.8496	Intermediate Similarity	NPD4625	Phase 3
0.8496	Intermediate Similarity	NPD3027	Phase 3
0.8462	Intermediate Similarity	NPD4749	Approved
0.8296	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.803	Intermediate Similarity	NPD1091	Approved
0.8029	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7212	Phase 2
0.8	Intermediate Similarity	NPD7213	Phase 3
0.7986	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7986	Intermediate Similarity	NPD5124	Phase 1
0.7972	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7945	Intermediate Similarity	NPD7447	Phase 1
0.7943	Intermediate Similarity	NPD5588	Approved
0.7933	Intermediate Similarity	NPD1934	Approved
0.7931	Intermediate Similarity	NPD5058	Phase 3
0.7917	Intermediate Similarity	NPD7466	Approved
0.7907	Intermediate Similarity	NPD6671	Approved
0.7902	Intermediate Similarity	NPD1549	Phase 2
0.7895	Intermediate Similarity	NPD422	Phase 1
0.7881	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD4536	Approved
0.7872	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD4538	Approved
0.7852	Intermediate Similarity	NPD8651	Approved
0.7847	Intermediate Similarity	NPD1652	Phase 2
0.7823	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD4380	Phase 2
0.7786	Intermediate Similarity	NPD4060	Phase 1
0.7778	Intermediate Similarity	NPD2684	Approved
0.7769	Intermediate Similarity	NPD7157	Approved
0.7762	Intermediate Similarity	NPD6099	Approved
0.7762	Intermediate Similarity	NPD6100	Approved
0.773	Intermediate Similarity	NPD6355	Discontinued
0.7727	Intermediate Similarity	NPD7075	Discontinued
0.7727	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7698	Intermediate Similarity	NPD290	Approved
0.7692	Intermediate Similarity	NPD5960	Phase 3
0.7692	Intermediate Similarity	NPD7033	Discontinued
0.7681	Intermediate Similarity	NPD3018	Phase 2
0.7674	Intermediate Similarity	NPD7843	Approved
0.7671	Intermediate Similarity	NPD3750	Approved
0.7662	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD2424	Discontinued
0.7647	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD6798	Discontinued
0.7639	Intermediate Similarity	NPD2796	Approved
0.7632	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD968	Approved
0.7609	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7591	Intermediate Similarity	NPD6696	Suspended
0.7582	Intermediate Similarity	NPD37	Approved
0.7581	Intermediate Similarity	NPD940	Approved
0.7581	Intermediate Similarity	NPD846	Approved
0.7569	Intermediate Similarity	NPD1510	Phase 2
0.7564	Intermediate Similarity	NPD6234	Discontinued
0.7551	Intermediate Similarity	NPD3892	Phase 2
0.7551	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD1653	Approved
0.7548	Intermediate Similarity	NPD4966	Approved
0.7548	Intermediate Similarity	NPD4967	Phase 2
0.7548	Intermediate Similarity	NPD4965	Approved
0.7548	Intermediate Similarity	NPD3882	Suspended
0.7547	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD6166	Phase 2
0.7547	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD2801	Approved
0.7518	Intermediate Similarity	NPD6582	Phase 2
0.7518	Intermediate Similarity	NPD6583	Phase 3
0.7518	Intermediate Similarity	NPD2982	Phase 2
0.7518	Intermediate Similarity	NPD2983	Phase 2
0.7518	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD5494	Approved
0.75	Intermediate Similarity	NPD7097	Phase 1
0.7485	Intermediate Similarity	NPD6559	Discontinued
0.7482	Intermediate Similarity	NPD6584	Phase 3
0.7481	Intermediate Similarity	NPD6516	Phase 2
0.7481	Intermediate Similarity	NPD5846	Approved
0.7481	Intermediate Similarity	NPD5283	Phase 1
0.7468	Intermediate Similarity	NPD7199	Phase 2
0.7467	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD6233	Phase 2
0.7453	Intermediate Similarity	NPD3818	Discontinued
0.7447	Intermediate Similarity	NPD7095	Approved
0.7445	Intermediate Similarity	NPD2981	Phase 2
0.7436	Intermediate Similarity	NPD7768	Phase 2
0.7432	Intermediate Similarity	NPD4628	Phase 3
0.7419	Intermediate Similarity	NPD7819	Suspended
0.7413	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD1240	Approved
0.7413	Intermediate Similarity	NPD2238	Phase 2
0.741	Intermediate Similarity	NPD2797	Approved
0.7407	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD5844	Phase 1
0.7405	Intermediate Similarity	NPD5535	Approved
0.7403	Intermediate Similarity	NPD6072	Discontinued
0.7403	Intermediate Similarity	NPD7411	Suspended
0.74	Intermediate Similarity	NPD1511	Approved
0.74	Intermediate Similarity	NPD6799	Approved
0.7389	Intermediate Similarity	NPD3749	Approved
0.7375	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD3705	Approved
0.7365	Intermediate Similarity	NPD6674	Discontinued
0.7362	Intermediate Similarity	NPD7074	Phase 3
0.7361	Intermediate Similarity	NPD5735	Approved
0.7358	Intermediate Similarity	NPD6959	Discontinued
0.7355	Intermediate Similarity	NPD6801	Discontinued
0.7353	Intermediate Similarity	NPD5125	Phase 3
0.7353	Intermediate Similarity	NPD5126	Approved
0.7347	Intermediate Similarity	NPD6004	Phase 3
0.7347	Intermediate Similarity	NPD5762	Approved
0.7347	Intermediate Similarity	NPD5763	Approved
0.7347	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD6002	Phase 3
0.7347	Intermediate Similarity	NPD6005	Phase 3
0.7347	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD7228	Approved
0.7338	Intermediate Similarity	NPD6599	Discontinued
0.7329	Intermediate Similarity	NPD3748	Approved
0.7315	Intermediate Similarity	NPD4535	Phase 3
0.7312	Intermediate Similarity	NPD7229	Phase 3
0.731	Intermediate Similarity	NPD1607	Approved
0.7308	Intermediate Similarity	NPD4750	Phase 3
0.7308	Intermediate Similarity	NPD5929	Approved
0.7308	Intermediate Similarity	NPD8455	Phase 2
0.7303	Intermediate Similarity	NPD1512	Approved
0.7301	Intermediate Similarity	NPD7054	Approved
0.728	Intermediate Similarity	NPD3020	Approved
0.7279	Intermediate Similarity	NPD1551	Phase 2
0.7273	Intermediate Similarity	NPD3268	Approved
0.7273	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2677	Approved
0.7266	Intermediate Similarity	NPD5327	Phase 3
0.7261	Intermediate Similarity	NPD3817	Phase 2
0.7261	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD2200	Suspended
0.7256	Intermediate Similarity	NPD7472	Approved
0.7255	Intermediate Similarity	NPD5403	Approved
0.7248	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD2800	Approved
0.7241	Intermediate Similarity	NPD4340	Discontinued
0.723	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD7549	Discontinued
0.7226	Intermediate Similarity	NPD4678	Approved
0.7226	Intermediate Similarity	NPD4675	Approved
0.7222	Intermediate Similarity	NPD1242	Phase 1
0.7222	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD3122	Phase 3
0.7214	Intermediate Similarity	NPD3225	Approved
0.7212	Intermediate Similarity	NPD6797	Phase 2
0.7205	Intermediate Similarity	NPD3787	Discontinued
0.7197	Intermediate Similarity	NPD228	Approved
0.7192	Intermediate Similarity	NPD6353	Approved
0.719	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD2860	Approved
0.7177	Intermediate Similarity	NPD2859	Approved
0.7176	Intermediate Similarity	NPD5451	Approved
0.7174	Intermediate Similarity	NPD3496	Discontinued
0.7172	Intermediate Similarity	NPD3620	Phase 2
0.7172	Intermediate Similarity	NPD4140	Approved
0.7172	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD7251	Discontinued
0.7162	Intermediate Similarity	NPD6032	Approved
0.7161	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD3443	Approved
0.7153	Intermediate Similarity	NPD3444	Approved
0.7153	Intermediate Similarity	NPD3445	Approved
0.7152	Intermediate Similarity	NPD5402	Approved
0.7143	Intermediate Similarity	NPD821	Approved
0.7133	Intermediate Similarity	NPD5177	Phase 3
0.7126	Intermediate Similarity	NPD7808	Phase 3
0.7124	Intermediate Similarity	NPD2534	Approved
0.7124	Intermediate Similarity	NPD5401	Approved
0.7124	Intermediate Similarity	NPD2532	Approved
0.7124	Intermediate Similarity	NPD2533	Approved
0.7114	Intermediate Similarity	NPD1375	Discontinued
0.7114	Intermediate Similarity	NPD7266	Discontinued
0.7114	Intermediate Similarity	NPD3540	Phase 1
0.7113	Intermediate Similarity	NPD3691	Phase 2
0.7113	Intermediate Similarity	NPD3690	Phase 2
0.7111	Intermediate Similarity	NPD2557	Approved
0.7108	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6667	Approved
0.7105	Intermediate Similarity	NPD6666	Approved
0.7105	Intermediate Similarity	NPD6815	Approved
0.7103	Intermediate Similarity	NPD4062	Phase 3

Structure

CID162801 OpenBabel06191715532D 23 26 0 0 1 0 0 0 0 0999 V2000 -2.2010 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 2.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 1.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3632 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 -0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 0.4855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8407 1.4567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2454 -1.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 -0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 1.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 2.4277 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 3 1 0 0 0 0 2 20 1 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 18 22 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44446826
ChEMBL	CHEMBL401665
ZINC

Physicochemical Properties

Molecular Weight:	314.12
ALogP:	-0.9454
MLogP:	2.89
XLogP:	2.346
# Rotatable Bonds:	6
Polar Surface Area:	57.15
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	23

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