NPASS Natural Product

Natural Product: NPC134360

Natural Product ID:	NPC134360
Common Name:	Glabrene
IUPAC Name:	8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol
Synonyms:	Glabrene
Molecular Formula:	C20H18O4
Standard InCHIKey:	NGGYSPUAKQMTNP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3
Canonical SMILES:	Oc1ccc2c(c1)OCC(=C2)c1ccc(c2c1OC(C)(C)C=C2)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	UNPD*
NPO7786	Lentinus tigrinus	Species	Lentinaceae	Eukaryota	UNPD*
NPO10026	Mitracarpus scaber	Species	Rubiaceae	Eukaryota	UNPD*
NPO15835	Glycyrrhiza	Species	Fabaceae	Eukaryota	TCMSP*
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	TM-MC*
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	TM-MC*
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	TM-MC*

Biological Activity

Activity Type	# Activity
MIC	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25	ug/ml	7381508
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	25	ug/ml	7381508

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 NPC134360 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	263
0.1-0.2	1142
0.2-0.3	2433
0.3-0.4	7332
0.4-0.5	6170
0.5-0.6	2575
0.6-0.7	4889
0.7-0.8	4721
0.8-0.85	1096
0.85-0.9	187
0.9-0.95	72
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
0.9683	High Similarity	NPC77196
0.968	High Similarity	NPC68205
0.968	High Similarity	NPC118683
0.968	High Similarity	NPC293203
0.968	High Similarity	NPC164804
0.968	High Similarity	NPC244888
0.968	High Similarity	NPC211413
0.9528	High Similarity	NPC92805
0.9516	High Similarity	NPC149796
0.9453	High Similarity	NPC115335
0.9453	High Similarity	NPC223008
0.9453	High Similarity	NPC296915
0.9453	High Similarity	NPC97834
0.9453	High Similarity	NPC198154
0.9453	High Similarity	NPC225696
0.944	High Similarity	NPC38664
0.944	High Similarity	NPC274717
0.944	High Similarity	NPC53986
0.9365	High Similarity	NPC93962
0.9355	High Similarity	NPC188022
0.9355	High Similarity	NPC17809
0.9355	High Similarity	NPC102540
0.9355	High Similarity	NPC285040
0.9355	High Similarity	NPC103420
0.9308	High Similarity	NPC18189
0.9308	High Similarity	NPC262585
0.9308	High Similarity	NPC20829
0.9297	High Similarity	NPC13005
0.928	High Similarity	NPC230479
0.928	High Similarity	NPC26879
0.928	High Similarity	NPC276212
0.928	High Similarity	NPC283049
0.928	High Similarity	NPC50315
0.9274	High Similarity	NPC159132
0.9274	High Similarity	NPC134195
0.9274	High Similarity	NPC106914
0.9274	High Similarity	NPC86502
0.9274	High Similarity	NPC246648
0.9274	High Similarity	NPC197351
0.9225	High Similarity	NPC85435
0.9219	High Similarity	NPC103799
0.9219	High Similarity	NPC476166
0.9219	High Similarity	NPC280653
0.9219	High Similarity	NPC300875
0.9219	High Similarity	NPC17343
0.9219	High Similarity	NPC12875
0.9219	High Similarity	NPC164574
0.9219	High Similarity	NPC150011
0.9219	High Similarity	NPC129784
0.9219	High Similarity	NPC129106
0.9219	High Similarity	NPC118114
0.9219	High Similarity	NPC268917
0.9219	High Similarity	NPC196765
0.9219	High Similarity	NPC206224
0.9219	High Similarity	NPC207892
0.9219	High Similarity	NPC236014
0.9219	High Similarity	NPC228369
0.9194	High Similarity	NPC38761
0.9194	High Similarity	NPC76465
0.9154	High Similarity	NPC124085
0.9154	High Similarity	NPC117048
0.9141	High Similarity	NPC27187
0.9141	High Similarity	NPC470225
0.9134	High Similarity	NPC222572
0.9134	High Similarity	NPC87224
0.9113	High Similarity	NPC36016
0.9113	High Similarity	NPC100099
0.9098	High Similarity	NPC295259
0.907	High Similarity	NPC271945
0.907	High Similarity	NPC181497
0.907	High Similarity	NPC162801
0.904	High Similarity	NPC474160
0.9032	High Similarity	NPC476633
0.9032	High Similarity	NPC54972
0.903	High Similarity	NPC5155
0.9023	High Similarity	NPC475836
0.9016	High Similarity	NPC131118
0.9016	High Similarity	NPC74821
0.9015	High Similarity	NPC3049
0.9008	High Similarity	NPC131950
0.9008	High Similarity	NPC473107
0.8984	High Similarity	NPC47283
0.8984	High Similarity	NPC39064
0.8968	High Similarity	NPC270030
0.8963	High Similarity	NPC59841
0.8963	High Similarity	NPC204347
0.8963	High Similarity	NPC2613
0.8963	High Similarity	NPC475891
0.8947	High Similarity	NPC474687
0.8939	High Similarity	NPC473413
0.8906	High Similarity	NPC46978
0.888	High Similarity	NPC193364
0.8872	High Similarity	NPC471522
0.8871	High Similarity	NPC8283
0.8871	High Similarity	NPC258979
0.8871	High Similarity	NPC93398
0.8852	High Similarity	NPC85292
0.8852	High Similarity	NPC229147
0.8852	High Similarity	NPC54507
0.8846	High Similarity	NPC32463
0.8828	High Similarity	NPC262573
0.8828	High Similarity	NPC471215
0.8806	High Similarity	NPC470307
0.8806	High Similarity	NPC470308
0.8797	High Similarity	NPC151224
0.8797	High Similarity	NPC125579
0.879	High Similarity	NPC59561
0.879	High Similarity	NPC172253
0.8788	High Similarity	NPC168059
0.8788	High Similarity	NPC11060
0.8788	High Similarity	NPC229442
0.8788	High Similarity	NPC215037
0.8779	High Similarity	NPC472590
0.8779	High Similarity	NPC160623
0.877	High Similarity	NPC185541
0.877	High Similarity	NPC464
0.8768	High Similarity	NPC469557
0.876	High Similarity	NPC473134
0.875	High Similarity	NPC167571
0.875	High Similarity	NPC81641
0.875	High Similarity	NPC278552
0.875	High Similarity	NPC170812
0.875	High Similarity	NPC131397
0.875	High Similarity	NPC207179
0.875	High Similarity	NPC476254
0.8741	High Similarity	NPC37428
0.8741	High Similarity	NPC137262
0.8741	High Similarity	NPC260741
0.8741	High Similarity	NPC70682
0.8741	High Similarity	NPC35501
0.8741	High Similarity	NPC278600
0.8741	High Similarity	NPC32630
0.8741	High Similarity	NPC47040
0.8741	High Similarity	NPC144512
0.8731	High Similarity	NPC230734
0.8731	High Similarity	NPC470802
0.8731	High Similarity	NPC227503
0.8731	High Similarity	NPC474639
0.873	High Similarity	NPC97432
0.873	High Similarity	NPC190454
0.8722	High Similarity	NPC476615
0.8722	High Similarity	NPC476616
0.8722	High Similarity	NPC476617
0.8705	High Similarity	NPC233980
0.8702	High Similarity	NPC254000
0.8696	High Similarity	NPC471824
0.8696	High Similarity	NPC475492
0.8676	High Similarity	NPC71903
0.8672	High Similarity	NPC294156
0.8672	High Similarity	NPC256015
0.8667	High Similarity	NPC211549
0.8661	High Similarity	NPC74137
0.8661	High Similarity	NPC77789
0.8661	High Similarity	NPC150026
0.8661	High Similarity	NPC18128
0.8657	High Similarity	NPC470356
0.8657	High Similarity	NPC94750
0.8657	High Similarity	NPC61946
0.8657	High Similarity	NPC112939
0.8657	High Similarity	NPC112246
0.8657	High Similarity	NPC474206
0.8657	High Similarity	NPC195022
0.8657	High Similarity	NPC121812
0.8657	High Similarity	NPC164787
0.8651	High Similarity	NPC218753
0.8647	High Similarity	NPC31849
0.8647	High Similarity	NPC469610
0.8643	High Similarity	NPC16269
0.8643	High Similarity	NPC21776
0.8636	High Similarity	NPC282508
0.8633	High Similarity	NPC295696
0.8629	High Similarity	NPC33270
0.8629	High Similarity	NPC69261
0.8629	High Similarity	NPC474933
0.8626	High Similarity	NPC96719
0.8626	High Similarity	NPC222108
0.8626	High Similarity	NPC16577
0.8613	High Similarity	NPC277331
0.8613	High Similarity	NPC265075
0.8613	High Similarity	NPC35216
0.8613	High Similarity	NPC100482
0.8605	High Similarity	NPC105031
0.8605	High Similarity	NPC113495
0.8603	High Similarity	NPC279573
0.8593	High Similarity	NPC234952
0.8593	High Similarity	NPC306441
0.8593	High Similarity	NPC162659
0.8593	High Similarity	NPC269091
0.8593	High Similarity	NPC173660
0.8593	High Similarity	NPC141717
0.8593	High Similarity	NPC270456
0.8593	High Similarity	NPC248727
0.8593	High Similarity	NPC265433
0.8593	High Similarity	NPC302701
0.8593	High Similarity	NPC16435
0.8592	High Similarity	NPC5173
0.8583	High Similarity	NPC212965
0.8582	High Similarity	NPC106215
0.8582	High Similarity	NPC24673
0.8582	High Similarity	NPC97716

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC134360 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	256
0.1-0.2	907
0.2-0.3	1429
0.3-0.4	2604
0.4-0.5	1946
0.5-0.6	1082
0.6-0.7	706
0.7-0.8	209
0.8-0.85	15
0.85-0.9	4
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9291	High Similarity	NPD4907	Clinical (unspecified phase)
0.9134	High Similarity	NPD4908	Phase 1
0.9016	High Similarity	NPD1548	Phase 1
0.888	High Similarity	NPD1610	Phase 2
0.8626	High Similarity	NPD4625	Phase 3
0.8507	High Similarity	NPD5123	Clinical (unspecified phase)
0.8507	High Similarity	NPD5124	Phase 1
0.8433	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8433	Intermediate Similarity	NPD1613	Approved
0.8409	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.831	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8308	Intermediate Similarity	NPD4749	Approved
0.8284	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.8209	Intermediate Similarity	NPD3027	Phase 3
0.8195	Intermediate Similarity	NPD2861	Phase 2
0.8182	Intermediate Similarity	NPD7447	Phase 1
0.8154	Intermediate Similarity	NPD422	Phase 1
0.8148	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8112	Intermediate Similarity	NPD7212	Phase 2
0.8112	Intermediate Similarity	NPD7213	Phase 3
0.8056	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD4380	Phase 2
0.7902	Intermediate Similarity	NPD3750	Approved
0.7891	Intermediate Similarity	NPD6671	Approved
0.7867	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD8651	Approved
0.7832	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7817	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7817	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7801	Intermediate Similarity	NPD1510	Phase 2
0.777	Intermediate Similarity	NPD4060	Phase 1
0.7763	Intermediate Similarity	NPD7768	Phase 2
0.7762	Intermediate Similarity	NPD1549	Phase 2
0.7761	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD2796	Approved
0.7742	Intermediate Similarity	NPD968	Approved
0.7733	Intermediate Similarity	NPD7411	Suspended
0.7733	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD4536	Approved
0.773	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD4538	Approved
0.7721	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7705	Intermediate Similarity	NPD846	Approved
0.7705	Intermediate Similarity	NPD940	Approved
0.7704	Intermediate Similarity	NPD3225	Approved
0.7676	Intermediate Similarity	NPD7033	Discontinued
0.7655	Intermediate Similarity	NPD7466	Approved
0.763	Intermediate Similarity	NPD6583	Phase 3
0.763	Intermediate Similarity	NPD6582	Phase 2
0.7622	Intermediate Similarity	NPD6099	Approved
0.7622	Intermediate Similarity	NPD6100	Approved
0.7619	Intermediate Similarity	NPD2684	Approved
0.7612	Intermediate Similarity	NPD1091	Approved
0.7597	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD7075	Discontinued
0.7591	Intermediate Similarity	NPD6584	Phase 3
0.7586	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD1652	Phase 2
0.7574	Intermediate Similarity	NPD6696	Suspended
0.7566	Intermediate Similarity	NPD1934	Approved
0.7552	Intermediate Similarity	NPD5588	Approved
0.7552	Intermediate Similarity	NPD3748	Approved
0.7552	Intermediate Similarity	NPD5960	Phase 3
0.7551	Intermediate Similarity	NPD5058	Phase 3
0.7536	Intermediate Similarity	NPD3018	Phase 2
0.7534	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7519	Intermediate Similarity	NPD7843	Approved
0.7519	Intermediate Similarity	NPD5535	Approved
0.7518	Intermediate Similarity	NPD1240	Approved
0.7518	Intermediate Similarity	NPD2797	Approved
0.7516	Intermediate Similarity	NPD7819	Suspended
0.7516	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2801	Approved
0.75	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1511	Approved
0.7481	Intermediate Similarity	NPD7157	Approved
0.7464	Intermediate Similarity	NPD3690	Phase 2
0.7464	Intermediate Similarity	NPD3691	Phase 2
0.7452	Intermediate Similarity	NPD6959	Discontinued
0.7451	Intermediate Similarity	NPD6801	Discontinued
0.7421	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD3892	Phase 2
0.7413	Intermediate Similarity	NPD1607	Approved
0.7402	Intermediate Similarity	NPD290	Approved
0.74	Intermediate Similarity	NPD1512	Approved
0.7397	Intermediate Similarity	NPD2424	Discontinued
0.7386	Intermediate Similarity	NPD6072	Discontinued
0.7379	Intermediate Similarity	NPD1551	Phase 2
0.7379	Intermediate Similarity	NPD2935	Discontinued
0.7376	Intermediate Similarity	NPD3268	Approved
0.7376	Intermediate Similarity	NPD6798	Discontinued
0.7372	Intermediate Similarity	NPD2982	Phase 2
0.7372	Intermediate Similarity	NPD2983	Phase 2
0.7361	Intermediate Similarity	NPD7097	Phase 1
0.7351	Intermediate Similarity	NPD5403	Approved
0.7339	Intermediate Similarity	NPD1242	Phase 1
0.7333	Intermediate Similarity	NPD6516	Phase 2
0.7333	Intermediate Similarity	NPD5846	Approved
0.7315	Intermediate Similarity	NPD6666	Approved
0.7315	Intermediate Similarity	NPD6667	Approved
0.7312	Intermediate Similarity	NPD6166	Phase 2
0.7312	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD1653	Approved
0.7299	Intermediate Similarity	NPD2981	Phase 2
0.7296	Intermediate Similarity	NPD7229	Phase 3
0.7295	Intermediate Similarity	NPD2859	Approved
0.7295	Intermediate Similarity	NPD2860	Approved
0.7287	Intermediate Similarity	NPD5451	Approved
0.7287	Intermediate Similarity	NPD4750	Phase 3
0.7284	Intermediate Similarity	NPD5844	Phase 1
0.7279	Intermediate Similarity	NPD3496	Discontinued
0.7273	Intermediate Similarity	NPD2238	Phase 2
0.7267	Intermediate Similarity	NPD6799	Approved
0.7258	Intermediate Similarity	NPD3020	Approved
0.7255	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7252	Intermediate Similarity	NPD821	Approved
0.7244	Intermediate Similarity	NPD5402	Approved
0.7244	Intermediate Similarity	NPD3817	Phase 2
0.7234	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD6674	Discontinued
0.723	Intermediate Similarity	NPD2800	Approved
0.7222	Intermediate Similarity	NPD4340	Discontinued
0.7222	Intermediate Similarity	NPD6355	Discontinued
0.7219	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD5401	Approved
0.7218	Intermediate Similarity	NPD2557	Approved
0.7213	Intermediate Similarity	NPD2933	Approved
0.7213	Intermediate Similarity	NPD2934	Approved
0.7211	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD6002	Phase 3
0.7211	Intermediate Similarity	NPD6005	Phase 3
0.7211	Intermediate Similarity	NPD6004	Phase 3
0.7206	Intermediate Similarity	NPD4626	Approved
0.7203	Intermediate Similarity	NPD6233	Phase 2
0.7197	Intermediate Similarity	NPD1398	Phase 1
0.7197	Intermediate Similarity	NPD5283	Phase 1
0.7197	Intermediate Similarity	NPD3882	Suspended
0.7192	Intermediate Similarity	NPD4308	Phase 3
0.7185	Intermediate Similarity	NPD6580	Approved
0.7185	Intermediate Similarity	NPD6581	Approved
0.7183	Intermediate Similarity	NPD7095	Approved
0.7181	Intermediate Similarity	NPD4535	Phase 3
0.7179	Intermediate Similarity	NPD8455	Phase 2
0.7178	Intermediate Similarity	NPD7054	Approved
0.7172	Intermediate Similarity	NPD4097	Suspended
0.717	Intermediate Similarity	NPD5494	Approved
0.7164	Intermediate Similarity	NPD3596	Phase 2
0.7164	Intermediate Similarity	NPD7340	Approved
0.7162	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6559	Discontinued
0.7152	Intermediate Similarity	NPD3749	Approved
0.7152	Intermediate Similarity	NPD7041	Phase 2
0.7152	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4476	Approved
0.7143	Intermediate Similarity	NPD4477	Approved
0.7134	Intermediate Similarity	NPD7074	Phase 3
0.7134	Intermediate Similarity	NPD7472	Approved
0.7133	Intermediate Similarity	NPD2313	Discontinued
0.7133	Intermediate Similarity	NPD1296	Phase 2
0.7132	Intermediate Similarity	NPD3444	Approved
0.7132	Intermediate Similarity	NPD3443	Approved
0.7132	Intermediate Similarity	NPD3445	Approved
0.7132	Intermediate Similarity	NPD5691	Approved
0.7132	Intermediate Similarity	NPD6830	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD920	Approved
0.7123	Intermediate Similarity	NPD2200	Suspended
0.7122	Intermediate Similarity	NPD5327	Phase 3
0.7117	Intermediate Similarity	NPD3818	Discontinued
0.7115	Intermediate Similarity	NPD37	Approved
0.7108	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7549	Discontinued
0.7107	Intermediate Similarity	NPD6234	Discontinued
0.7105	Intermediate Similarity	NPD2533	Approved
0.7105	Intermediate Similarity	NPD2532	Approved
0.7105	Intermediate Similarity	NPD2534	Approved
0.7103	Intermediate Similarity	NPD5735	Approved
0.7101	Intermediate Similarity	NPD1535	Discovery
0.7101	Intermediate Similarity	NPD1611	Approved
0.7097	Intermediate Similarity	NPD4675	Approved
0.7097	Intermediate Similarity	NPD4678	Approved
0.7097	Intermediate Similarity	NPD6599	Discontinued
0.7095	Intermediate Similarity	NPD7030	Discontinued
0.7091	Intermediate Similarity	NPD6797	Phase 2
0.7089	Intermediate Similarity	NPD4966	Approved
0.7089	Intermediate Similarity	NPD4965	Approved
0.7089	Intermediate Similarity	NPD4967	Phase 2
0.7086	Intermediate Similarity	NPD6815	Approved
0.7083	Intermediate Similarity	NPD7477	Discontinued
0.7083	Intermediate Similarity	NPD6405	Approved
0.7083	Intermediate Similarity	NPD6407	Approved
0.7081	Intermediate Similarity	NPD6232	Discontinued
0.708	Intermediate Similarity	NPD1778	Approved
0.708	Intermediate Similarity	NPD2667	Approved
0.708	Intermediate Similarity	NPD2668	Approved
0.7075	Intermediate Similarity	NPD3846	Clinical (unspecified phase)

Structure

CID134360 OpenBabel06191715492D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.5731 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 0.8827 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 3.4641 2.0000 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 -0.0000 -3.0000 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 -1.7321 -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 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 2.5981 -1.5000 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 4.3301 1.5000 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 -1.5000 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 3.4641 -0.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 3.4641 -1.0000 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 20 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	480774
ChEMBL	CHEMBL462722
ZINC

Physicochemical Properties

Molecular Weight:	322.12
ALogP:	0.1169
MLogP:	3.22
XLogP:	3.072
# Rotatable Bonds:	5
Polar Surface Area:	58.92
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	24

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