NPASS drugs

Drug Information

Drug ID:	NPD3412
Drug Name:
Molecular Formula:	C19H20O3
Canonical SMILES:	C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
Standard InCHI:	InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
Standard InCHIKey:	GVKKJJOMQCNPGB-JTQLQIEISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3412

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	215
0.1-0.2	1135
0.2-0.3	1535
0.3-0.4	3987
0.4-0.5	8525
0.5-0.6	8599
0.6-0.7	6036
0.7-0.8	813
0.8-0.85	29
0.85-0.9	8
0.9-0.95	5
0.95-1	3

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	NPC238861
High Similarity	1.0	NPC77000
High Similarity	0.9655	NPC51079
High Similarity	0.9478	NPC988
High Similarity	0.9478	NPC289432
High Similarity	0.9397	NPC144547
High Similarity	0.9211	NPC135730
High Similarity	0.9123	NPC228936
High Similarity	0.8983	NPC232958
High Similarity	0.8947	NPC13784
High Similarity	0.8889	NPC310662
High Similarity	0.8879	NPC226093
High Similarity	0.887	NPC196075
High Similarity	0.8793	NPC474095
High Similarity	0.8707	NPC477411
High Similarity	0.8527	NPC212207
Intermediate Similarity	0.839	NPC326664
Intermediate Similarity	0.8376	NPC212415
Intermediate Similarity	0.832	NPC295664
Intermediate Similarity	0.8319	NPC470764
Intermediate Similarity	0.8264	NPC80605
Intermediate Similarity	0.8264	NPC323440
Intermediate Similarity	0.8264	NPC222968
Intermediate Similarity	0.8244	NPC23894
Intermediate Similarity	0.8235	NPC241851
Intermediate Similarity	0.8189	NPC51292
Intermediate Similarity	0.8182	NPC309056
Intermediate Similarity	0.8167	NPC474408
Intermediate Similarity	0.8154	NPC239134
Intermediate Similarity	0.8151	NPC143768
Intermediate Similarity	0.8145	NPC50872
Intermediate Similarity	0.8145	NPC472981
Intermediate Similarity	0.814	NPC471832
Intermediate Similarity	0.8136	NPC210089
Intermediate Similarity	0.8125	NPC115797
Intermediate Similarity	0.8125	NPC51448
Intermediate Similarity	0.8115	NPC45794
Intermediate Similarity	0.8115	NPC61651
Intermediate Similarity	0.811	NPC476599
Intermediate Similarity	0.8106	NPC474659
Intermediate Similarity	0.8095	NPC328107
Intermediate Similarity	0.8017	NPC221275
Intermediate Similarity	0.8015	NPC164295
Intermediate Similarity	0.8	NPC128368
Intermediate Similarity	0.8	NPC131684
Intermediate Similarity	0.7984	NPC204784
Intermediate Similarity	0.7984	NPC478165
Intermediate Similarity	0.7984	NPC478162
Intermediate Similarity	0.7983	NPC265513
Intermediate Similarity	0.7983	NPC137315
Intermediate Similarity	0.7983	NPC474057
Intermediate Similarity	0.7955	NPC472656
Intermediate Similarity	0.7955	NPC183103
Intermediate Similarity	0.7953	NPC85511
Intermediate Similarity	0.7934	NPC307651
Intermediate Similarity	0.7926	NPC119542
Intermediate Similarity	0.792	NPC473243
Intermediate Similarity	0.792	NPC476225
Intermediate Similarity	0.7917	NPC79496
Intermediate Similarity	0.7917	NPC471188
Intermediate Similarity	0.7917	NPC280789
Intermediate Similarity	0.7903	NPC318173
Intermediate Similarity	0.7899	NPC273837
Intermediate Similarity	0.7895	NPC203486
Intermediate Similarity	0.7895	NPC329913
Intermediate Similarity	0.7891	NPC75432
Intermediate Similarity	0.7881	NPC470391
Intermediate Similarity	0.7879	NPC472394
Intermediate Similarity	0.7869	NPC210092
Intermediate Similarity	0.7852	NPC471670
Intermediate Similarity	0.7851	NPC470253
Intermediate Similarity	0.7846	NPC428300
Intermediate Similarity	0.784	NPC202015
Intermediate Similarity	0.7833	NPC474157
Intermediate Similarity	0.7833	NPC291799
Intermediate Similarity	0.7829	NPC328997
Intermediate Similarity	0.7829	NPC294050
Intermediate Similarity	0.7829	NPC470765
Intermediate Similarity	0.7823	NPC228318
Intermediate Similarity	0.7815	NPC83628
Intermediate Similarity	0.7815	NPC265407
Intermediate Similarity	0.7812	NPC318067
Intermediate Similarity	0.7803	NPC470278
Intermediate Similarity	0.7797	NPC30594
Intermediate Similarity	0.7797	NPC37622
Intermediate Similarity	0.7795	NPC167323
Intermediate Similarity	0.7795	NPC269923
Intermediate Similarity	0.7787	NPC67377
Intermediate Similarity	0.7787	NPC196673
Intermediate Similarity	0.7769	NPC474737
Intermediate Similarity	0.7769	NPC470753
Intermediate Similarity	0.7769	NPC270699
Intermediate Similarity	0.7769	NPC473220
Intermediate Similarity	0.7769	NPC82899
Intermediate Similarity	0.7769	NPC169913
Intermediate Similarity	0.7761	NPC59459
Intermediate Similarity	0.7761	NPC126516
Intermediate Similarity	0.776	NPC254233
Intermediate Similarity	0.7752	NPC472694
Intermediate Similarity	0.7752	NPC472693
Intermediate Similarity	0.775	NPC214067
Intermediate Similarity	0.775	NPC196246
Intermediate Similarity	0.7746	NPC478163
Intermediate Similarity	0.7744	NPC279596
Intermediate Similarity	0.7744	NPC477412
Intermediate Similarity	0.7742	NPC190298
Intermediate Similarity	0.7731	NPC203732
Intermediate Similarity	0.7727	NPC147561
Intermediate Similarity	0.7727	NPC57552
Intermediate Similarity	0.7727	NPC82712
Intermediate Similarity	0.7724	NPC215419
Intermediate Similarity	0.7719	NPC239185
Intermediate Similarity	0.7717	NPC97566
Intermediate Similarity	0.7712	NPC471186
Intermediate Similarity	0.7712	NPC209632
Intermediate Similarity	0.771	NPC316553
Intermediate Similarity	0.7698	NPC476645
Intermediate Similarity	0.7692	NPC236405
Intermediate Similarity	0.7692	NPC9180
Intermediate Similarity	0.7692	NPC275576
Intermediate Similarity	0.7692	NPC100402
Intermediate Similarity	0.7687	NPC165612
Intermediate Similarity	0.7687	NPC476644
Intermediate Similarity	0.7686	NPC1082
Intermediate Similarity	0.7686	NPC167504
Intermediate Similarity	0.7686	NPC305912
Intermediate Similarity	0.768	NPC152812
Intermediate Similarity	0.7676	NPC281398
Intermediate Similarity	0.7674	NPC325740
Intermediate Similarity	0.7674	NPC472704
Intermediate Similarity	0.7669	NPC72915
Intermediate Similarity	0.7667	NPC17417
Intermediate Similarity	0.7667	NPC469636
Intermediate Similarity	0.7667	NPC10251
Intermediate Similarity	0.7661	NPC471616
Intermediate Similarity	0.7661	NPC260886
Intermediate Similarity	0.766	NPC245522
Intermediate Similarity	0.766	NPC114513
Intermediate Similarity	0.766	NPC290038
Intermediate Similarity	0.7652	NPC59502
Intermediate Similarity	0.7652	NPC134882
Intermediate Similarity	0.7647	NPC472551
Intermediate Similarity	0.7647	NPC472545
Intermediate Similarity	0.7642	NPC471721
Intermediate Similarity	0.7634	NPC177925
Intermediate Similarity	0.763	NPC470406
Intermediate Similarity	0.7627	NPC114594
Intermediate Similarity	0.7623	NPC292834
Intermediate Similarity	0.7609	NPC475400
Intermediate Similarity	0.7606	NPC478160
Intermediate Similarity	0.7606	NPC478166
Intermediate Similarity	0.7603	NPC251854
Intermediate Similarity	0.7603	NPC93084
Intermediate Similarity	0.7597	NPC472703
Intermediate Similarity	0.7594	NPC49272
Intermediate Similarity	0.7591	NPC39549
Intermediate Similarity	0.7591	NPC232996
Intermediate Similarity	0.7591	NPC307401
Intermediate Similarity	0.7589	NPC478164
Intermediate Similarity	0.7589	NPC117674
Intermediate Similarity	0.7586	NPC476042
Intermediate Similarity	0.7583	NPC112903
Intermediate Similarity	0.7583	NPC470007
Intermediate Similarity	0.7583	NPC56493
Intermediate Similarity	0.7581	NPC93181
Intermediate Similarity	0.7576	NPC72667
Intermediate Similarity	0.7574	NPC473399
Intermediate Similarity	0.7574	NPC473216
Intermediate Similarity	0.7569	NPC192069
Intermediate Similarity	0.7569	NPC95526
Intermediate Similarity	0.7565	NPC265220
Intermediate Similarity	0.7561	NPC272524
Intermediate Similarity	0.7561	NPC93287
Intermediate Similarity	0.7561	NPC469547
Intermediate Similarity	0.7557	NPC121272
Intermediate Similarity	0.7557	NPC470818
Intermediate Similarity	0.7556	NPC477406
Intermediate Similarity	0.7556	NPC477407
Intermediate Similarity	0.7554	NPC470407
Intermediate Similarity	0.7542	NPC89886
Intermediate Similarity	0.7542	NPC60679
Intermediate Similarity	0.7542	NPC301943
Intermediate Similarity	0.7542	NPC247976
Intermediate Similarity	0.7542	NPC474365
Intermediate Similarity	0.7541	NPC475002
Intermediate Similarity	0.7541	NPC95126
Intermediate Similarity	0.754	NPC268930
Intermediate Similarity	0.7538	NPC178382
Intermediate Similarity	0.7536	NPC186647
Intermediate Similarity	0.7536	NPC471542
Intermediate Similarity	0.7536	NPC472371
Intermediate Similarity	0.7536	NPC472395
Intermediate Similarity	0.7536	NPC118366
Intermediate Similarity	0.7535	NPC471451
Intermediate Similarity	0.7521	NPC99846
Intermediate Similarity	0.7521	NPC70624
Intermediate Similarity	0.7521	NPC269023
Intermediate Similarity	0.7521	NPC109514
Intermediate Similarity	0.7521	NPC476993
Intermediate Similarity	0.7521	NPC192577

Drug Structure

NPD3412 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 0.8338 2.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 -2.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 -2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 -0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -1.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 1.4471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1775 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 2.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 1.4656 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 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 1 1 6 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 15 2 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 18 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003870
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	296.14
ALogP	0.0397
MLogP	3.22
XLogP	4.812
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	43.37
RO5 Violation	0