NPASS drugs

Drug Information

Drug ID:	NPD2343
Drug Name:
Molecular Formula:	C17H14O3
Canonical SMILES:	OC(=O)C(c1cccc2c1occ2c1ccccc1)C
Standard InCHI:	InChI=1S/C17H14O3/c1-11(17(18)19)13-8-5-9-14-15(10-20-16(13)14)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
Standard InCHIKey:	ODZUWQAFWMLWCF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2343

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	191
0.1-0.2	1146
0.2-0.3	2082
0.3-0.4	4731
0.4-0.5	8587
0.5-0.6	3515
0.6-0.7	7275
0.7-0.8	3236
0.8-0.85	121
0.85-0.9	6
0.9-0.95	0
0.95-1	0

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	0.8649	NPC44606
High Similarity	0.8582	NPC202260
High Similarity	0.8582	NPC233707
High Similarity	0.8542	NPC158871
High Similarity	0.8523	NPC24232
High Similarity	0.8503	NPC95526
Intermediate Similarity	0.8483	NPC290038
Intermediate Similarity	0.8451	NPC62735
Intermediate Similarity	0.844	NPC163029
Intermediate Similarity	0.844	NPC64157
Intermediate Similarity	0.844	NPC278832
Intermediate Similarity	0.8435	NPC113428
Intermediate Similarity	0.8435	NPC61284
Intermediate Similarity	0.8429	NPC324117
Intermediate Similarity	0.8409	NPC246214
Intermediate Similarity	0.8406	NPC475092
Intermediate Similarity	0.8377	NPC24761
Intermediate Similarity	0.8367	NPC308799
Intermediate Similarity	0.8366	NPC472299
Intermediate Similarity	0.8356	NPC93241
Intermediate Similarity	0.8356	NPC27798
Intermediate Similarity	0.8355	NPC160015
Intermediate Similarity	0.8355	NPC247677
Intermediate Similarity	0.831	NPC307401
Intermediate Similarity	0.8309	NPC46536
Intermediate Similarity	0.8309	NPC138139
Intermediate Similarity	0.8301	NPC260902
Intermediate Similarity	0.8301	NPC296957
Intermediate Similarity	0.8299	NPC208584
Intermediate Similarity	0.8298	NPC265793
Intermediate Similarity	0.8298	NPC209858
Intermediate Similarity	0.8296	NPC118853
Intermediate Similarity	0.8288	NPC117674
Intermediate Similarity	0.8278	NPC67654
Intermediate Similarity	0.8278	NPC263676
Intermediate Similarity	0.8273	NPC245395
Intermediate Similarity	0.8267	NPC144010
Intermediate Similarity	0.8267	NPC472406
Intermediate Similarity	0.8261	NPC50583
Intermediate Similarity	0.8258	NPC206007
Intermediate Similarity	0.8252	NPC130976
Intermediate Similarity	0.8247	NPC476350
Intermediate Similarity	0.8247	NPC476349
Intermediate Similarity	0.8214	NPC470976
Intermediate Similarity	0.8214	NPC473982
Intermediate Similarity	0.8214	NPC196979
Intermediate Similarity	0.8214	NPC470977
Intermediate Similarity	0.8212	NPC156244
Intermediate Similarity	0.8212	NPC145830
Intermediate Similarity	0.8212	NPC116604
Intermediate Similarity	0.82	NPC88445
Intermediate Similarity	0.82	NPC472298
Intermediate Similarity	0.8194	NPC260296
Intermediate Similarity	0.8194	NPC115432
Intermediate Similarity	0.8188	NPC150215
Intermediate Similarity	0.8188	NPC198427
Intermediate Similarity	0.8182	NPC270044
Intermediate Similarity	0.8182	NPC215109
Intermediate Similarity	0.8182	NPC269495
Intermediate Similarity	0.8182	NPC170604
Intermediate Similarity	0.8146	NPC191104
Intermediate Similarity	0.8146	NPC13282
Intermediate Similarity	0.8143	NPC282230
Intermediate Similarity	0.8143	NPC183348
Intermediate Similarity	0.8138	NPC148374
Intermediate Similarity	0.8138	NPC112757
Intermediate Similarity	0.8129	NPC244750
Intermediate Similarity	0.8121	NPC281398
Intermediate Similarity	0.8117	NPC221992
Intermediate Similarity	0.8116	NPC141059
Intermediate Similarity	0.8113	NPC472660
Intermediate Similarity	0.8108	NPC247221
Intermediate Similarity	0.8105	NPC213608
Intermediate Similarity	0.8105	NPC42458
Intermediate Similarity	0.8105	NPC1477
Intermediate Similarity	0.8105	NPC158261
Intermediate Similarity	0.8105	NPC179170
Intermediate Similarity	0.8105	NPC290927
Intermediate Similarity	0.8088	NPC16922
Intermediate Similarity	0.8085	NPC15083
Intermediate Similarity	0.8079	NPC37226
Intermediate Similarity	0.8079	NPC226644
Intermediate Similarity	0.8077	NPC49009
Intermediate Similarity	0.8077	NPC169
Intermediate Similarity	0.8071	NPC939
Intermediate Similarity	0.8071	NPC170546
Intermediate Similarity	0.8071	NPC66246
Intermediate Similarity	0.8067	NPC304443
Intermediate Similarity	0.8067	NPC93666
Intermediate Similarity	0.8067	NPC74539
Intermediate Similarity	0.8065	NPC123153
Intermediate Similarity	0.806	NPC137710
Intermediate Similarity	0.8058	NPC329707
Intermediate Similarity	0.8058	NPC112706
Intermediate Similarity	0.8058	NPC207294
Intermediate Similarity	0.8054	NPC246903
Intermediate Similarity	0.8052	NPC41880
Intermediate Similarity	0.8052	NPC104736
Intermediate Similarity	0.8043	NPC83301
Intermediate Similarity	0.8043	NPC470858
Intermediate Similarity	0.8042	NPC274876
Intermediate Similarity	0.8039	NPC60211
Intermediate Similarity	0.8039	NPC5871
Intermediate Similarity	0.8038	NPC155640
Intermediate Similarity	0.8029	NPC65735
Intermediate Similarity	0.8029	NPC188377
Intermediate Similarity	0.8029	NPC141252
Intermediate Similarity	0.8029	NPC11799
Intermediate Similarity	0.8028	NPC293253
Intermediate Similarity	0.8027	NPC263337
Intermediate Similarity	0.8026	NPC148423
Intermediate Similarity	0.8026	NPC135303
Intermediate Similarity	0.8026	NPC155882
Intermediate Similarity	0.8025	NPC14822
Intermediate Similarity	0.8014	NPC89133
Intermediate Similarity	0.8013	NPC135325
Intermediate Similarity	0.8013	NPC40583
Intermediate Similarity	0.8013	NPC306788
Intermediate Similarity	0.8013	NPC211625
Intermediate Similarity	0.8013	NPC266743
Intermediate Similarity	0.8	NPC320789
Intermediate Similarity	0.8	NPC300267
Intermediate Similarity	0.8	NPC59502
Intermediate Similarity	0.8	NPC286038
Intermediate Similarity	0.8	NPC261484
Intermediate Similarity	0.8	NPC51641
Intermediate Similarity	0.8	NPC304692
Intermediate Similarity	0.7987	NPC122365
Intermediate Similarity	0.7987	NPC41689
Intermediate Similarity	0.7987	NPC225884
Intermediate Similarity	0.7986	NPC83178
Intermediate Similarity	0.7985	NPC187547
Intermediate Similarity	0.7985	NPC21831
Intermediate Similarity	0.7974	NPC149085
Intermediate Similarity	0.7974	NPC170169
Intermediate Similarity	0.7973	NPC267632
Intermediate Similarity	0.7972	NPC106247
Intermediate Similarity	0.7971	NPC89630
Intermediate Similarity	0.7971	NPC179354
Intermediate Similarity	0.797	NPC79202
Intermediate Similarity	0.797	NPC59035
Intermediate Similarity	0.7962	NPC303210
Intermediate Similarity	0.7962	NPC239270
Intermediate Similarity	0.7962	NPC95472
Intermediate Similarity	0.7961	NPC296030
Intermediate Similarity	0.7961	NPC228842
Intermediate Similarity	0.7961	NPC212257
Intermediate Similarity	0.7961	NPC39929
Intermediate Similarity	0.7949	NPC65504
Intermediate Similarity	0.7949	NPC10051
Intermediate Similarity	0.7949	NPC299094
Intermediate Similarity	0.7947	NPC130581
Intermediate Similarity	0.7947	NPC66991
Intermediate Similarity	0.7947	NPC12148
Intermediate Similarity	0.7943	NPC473019
Intermediate Similarity	0.7943	NPC238309
Intermediate Similarity	0.7941	NPC115859
Intermediate Similarity	0.7941	NPC97566
Intermediate Similarity	0.7935	NPC148938
Intermediate Similarity	0.7935	NPC474542
Intermediate Similarity	0.7935	NPC198490
Intermediate Similarity	0.7933	NPC98926
Intermediate Similarity	0.7933	NPC233763
Intermediate Similarity	0.7933	NPC478166
Intermediate Similarity	0.7933	NPC230943
Intermediate Similarity	0.7933	NPC62799
Intermediate Similarity	0.7929	NPC279877
Intermediate Similarity	0.7925	NPC308156
Intermediate Similarity	0.7922	NPC41326
Intermediate Similarity	0.7922	NPC130015
Intermediate Similarity	0.7922	NPC38361
Intermediate Similarity	0.7922	NPC471863
Intermediate Similarity	0.7922	NPC10429
Intermediate Similarity	0.7922	NPC253872
Intermediate Similarity	0.7922	NPC131121
Intermediate Similarity	0.7919	NPC166858
Intermediate Similarity	0.7919	NPC313036
Intermediate Similarity	0.7919	NPC51146
Intermediate Similarity	0.7917	NPC159786
Intermediate Similarity	0.7914	NPC74612
Intermediate Similarity	0.7911	NPC469889
Intermediate Similarity	0.791	NPC45104
Intermediate Similarity	0.791	NPC208906
Intermediate Similarity	0.791	NPC144745
Intermediate Similarity	0.791	NPC227660
Intermediate Similarity	0.7908	NPC78335
Intermediate Similarity	0.7908	NPC230713
Intermediate Similarity	0.7902	NPC470740
Intermediate Similarity	0.7901	NPC120220
Intermediate Similarity	0.7899	NPC243269
Intermediate Similarity	0.7899	NPC130275
Intermediate Similarity	0.7899	NPC178382
Intermediate Similarity	0.7898	NPC472877
Intermediate Similarity	0.7898	NPC287559
Intermediate Similarity	0.7898	NPC226287
Intermediate Similarity	0.7888	NPC186392
Intermediate Similarity	0.7887	NPC61788
Intermediate Similarity	0.7887	NPC109778
Intermediate Similarity	0.7887	NPC86774
Intermediate Similarity	0.7887	NPC475102

Drug Structure

NPD2343 OpenBabel08211702172D 21 23 0 0 1 0 0 0 0 0999 V2000 -1.8383 0.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.3308 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -0.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 0.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -1.4898 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 -4.4126 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002502
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	266.09
ALogP	-0.0991
MLogP	3
XLogP	5.187
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	50.44
RO5 Violation	1