NPASS drugs

Drug Information

Drug ID:	NPD2422
Drug Name:
Molecular Formula:	C17H17NO2
Canonical SMILES:	Oc1cc2CCC3C(c2cc1O)c1ccccc1CN3
Standard InCHI:	InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2
Standard InCHIKey:	BGOQGUHWXBGXJW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2422

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	206
0.1-0.2	1189
0.2-0.3	4742
0.3-0.4	7914
0.4-0.5	6302
0.5-0.6	8408
0.6-0.7	1719
0.7-0.8	302
0.8-0.85	92
0.85-0.9	12
0.9-0.95	4
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	0.9416	NPC211468
High Similarity	0.9416	NPC219233
High Similarity	0.9416	NPC170170
High Similarity	0.9348	NPC323123
High Similarity	0.8841	NPC302171
High Similarity	0.8841	NPC33338
High Similarity	0.8841	NPC300020
High Similarity	0.8766	NPC35627
High Similarity	0.8766	NPC81247
High Similarity	0.8766	NPC476573
High Similarity	0.8705	NPC149379
High Similarity	0.8658	NPC76213
High Similarity	0.8658	NPC277669
High Similarity	0.854	NPC318965
High Similarity	0.8523	NPC60538
High Similarity	0.8523	NPC207824
Intermediate Similarity	0.8491	NPC66341
Intermediate Similarity	0.8491	NPC477020
Intermediate Similarity	0.8491	NPC192135
Intermediate Similarity	0.8481	NPC26240
Intermediate Similarity	0.8481	NPC477562
Intermediate Similarity	0.8481	NPC69712
Intermediate Similarity	0.8421	NPC477564
Intermediate Similarity	0.8421	NPC2295
Intermediate Similarity	0.8387	NPC166014
Intermediate Similarity	0.8387	NPC27410
Intermediate Similarity	0.8357	NPC124802
Intermediate Similarity	0.8312	NPC203784
Intermediate Similarity	0.8312	NPC170503
Intermediate Similarity	0.8312	NPC126519
Intermediate Similarity	0.8298	NPC259665
Intermediate Similarity	0.8298	NPC126859
Intermediate Similarity	0.8298	NPC89769
Intermediate Similarity	0.8282	NPC474507
Intermediate Similarity	0.828	NPC1229
Intermediate Similarity	0.8272	NPC173416
Intermediate Similarity	0.8272	NPC148709
Intermediate Similarity	0.8272	NPC476577
Intermediate Similarity	0.8267	NPC191376
Intermediate Similarity	0.8267	NPC179825
Intermediate Similarity	0.8267	NPC321505
Intermediate Similarity	0.825	NPC152212
Intermediate Similarity	0.8228	NPC121275
Intermediate Similarity	0.8228	NPC284183
Intermediate Similarity	0.8228	NPC4138
Intermediate Similarity	0.8212	NPC147390
Intermediate Similarity	0.8212	NPC476571
Intermediate Similarity	0.8212	NPC428
Intermediate Similarity	0.8212	NPC135538
Intermediate Similarity	0.8212	NPC24233
Intermediate Similarity	0.8212	NPC246587
Intermediate Similarity	0.8188	NPC294249
Intermediate Similarity	0.8165	NPC324144
Intermediate Similarity	0.8156	NPC66177
Intermediate Similarity	0.8156	NPC268763
Intermediate Similarity	0.8156	NPC8305
Intermediate Similarity	0.8133	NPC135772
Intermediate Similarity	0.8133	NPC185838
Intermediate Similarity	0.8125	NPC117188
Intermediate Similarity	0.8125	NPC205421
Intermediate Similarity	0.8125	NPC474931
Intermediate Similarity	0.8125	NPC306555
Intermediate Similarity	0.8125	NPC158376
Intermediate Similarity	0.8125	NPC145832
Intermediate Similarity	0.8125	NPC12053
Intermediate Similarity	0.8125	NPC81218
Intermediate Similarity	0.8121	NPC312918
Intermediate Similarity	0.8121	NPC476574
Intermediate Similarity	0.8121	NPC155442
Intermediate Similarity	0.8121	NPC477561
Intermediate Similarity	0.8113	NPC13504
Intermediate Similarity	0.8113	NPC96603
Intermediate Similarity	0.8113	NPC78222
Intermediate Similarity	0.8113	NPC196447
Intermediate Similarity	0.8113	NPC253043
Intermediate Similarity	0.8113	NPC212794
Intermediate Similarity	0.8113	NPC306843
Intermediate Similarity	0.8113	NPC136508
Intermediate Similarity	0.8113	NPC477563
Intermediate Similarity	0.8105	NPC151895
Intermediate Similarity	0.8105	NPC88249
Intermediate Similarity	0.8105	NPC220858
Intermediate Similarity	0.8105	NPC192768
Intermediate Similarity	0.8105	NPC97221
Intermediate Similarity	0.8098	NPC477558
Intermediate Similarity	0.8086	NPC475215
Intermediate Similarity	0.8086	NPC108434
Intermediate Similarity	0.8039	NPC103379
Intermediate Similarity	0.8039	NPC477565
Intermediate Similarity	0.8025	NPC79328
Intermediate Similarity	0.8025	NPC109925
Intermediate Similarity	0.8013	NPC5238
Intermediate Similarity	0.8013	NPC127674
Intermediate Similarity	0.8013	NPC189266
Intermediate Similarity	0.8013	NPC204828
Intermediate Similarity	0.8013	NPC193949
Intermediate Similarity	0.8013	NPC39701
Intermediate Similarity	0.8013	NPC2413
Intermediate Similarity	0.8013	NPC276588
Intermediate Similarity	0.8013	NPC184026
Intermediate Similarity	0.8013	NPC249797
Intermediate Similarity	0.8013	NPC295691
Intermediate Similarity	0.8013	NPC207757
Intermediate Similarity	0.8013	NPC278799
Intermediate Similarity	0.8013	NPC172765
Intermediate Similarity	0.8013	NPC54379
Intermediate Similarity	0.8013	NPC110416
Intermediate Similarity	0.8013	NPC469817
Intermediate Similarity	0.7988	NPC329969
Intermediate Similarity	0.7956	NPC85276
Intermediate Similarity	0.795	NPC304659
Intermediate Similarity	0.795	NPC86144
Intermediate Similarity	0.7937	NPC189470
Intermediate Similarity	0.7935	NPC326316
Intermediate Similarity	0.7935	NPC81733
Intermediate Similarity	0.7914	NPC118274
Intermediate Similarity	0.7914	NPC168753
Intermediate Similarity	0.7908	NPC476151
Intermediate Similarity	0.7901	NPC298979
Intermediate Similarity	0.7882	NPC186546
Intermediate Similarity	0.7882	NPC476576
Intermediate Similarity	0.7867	NPC470925
Intermediate Similarity	0.7866	NPC239775
Intermediate Similarity	0.7848	NPC186063
Intermediate Similarity	0.7848	NPC29647
Intermediate Similarity	0.78	NPC314682
Intermediate Similarity	0.7791	NPC204947
Intermediate Similarity	0.7785	NPC187022
Intermediate Similarity	0.7785	NPC80129
Intermediate Similarity	0.7785	NPC253429
Intermediate Similarity	0.7784	NPC114364
Intermediate Similarity	0.7784	NPC320223
Intermediate Similarity	0.7778	NPC209377
Intermediate Similarity	0.7771	NPC26601
Intermediate Similarity	0.7771	NPC199465
Intermediate Similarity	0.7771	NPC128560
Intermediate Similarity	0.7771	NPC229166
Intermediate Similarity	0.7751	NPC275132
Intermediate Similarity	0.7751	NPC476575
Intermediate Similarity	0.775	NPC111485
Intermediate Similarity	0.7748	NPC328750
Intermediate Similarity	0.7748	NPC213206
Intermediate Similarity	0.7748	NPC188163
Intermediate Similarity	0.7748	NPC474915
Intermediate Similarity	0.773	NPC250846
Intermediate Similarity	0.773	NPC240841
Intermediate Similarity	0.773	NPC56887
Intermediate Similarity	0.773	NPC223077
Intermediate Similarity	0.773	NPC317272
Intermediate Similarity	0.773	NPC193853
Intermediate Similarity	0.773	NPC268503
Intermediate Similarity	0.773	NPC42549
Intermediate Similarity	0.773	NPC195392
Intermediate Similarity	0.773	NPC256012
Intermediate Similarity	0.7719	NPC57036
Intermediate Similarity	0.7712	NPC125852
Intermediate Similarity	0.7702	NPC249274
Intermediate Similarity	0.7702	NPC205167
Intermediate Similarity	0.7697	NPC6152
Intermediate Similarity	0.7688	NPC476572
Intermediate Similarity	0.7683	NPC210140
Intermediate Similarity	0.7673	NPC99659
Intermediate Similarity	0.7673	NPC325871
Intermediate Similarity	0.7669	NPC238530
Intermediate Similarity	0.7669	NPC276944
Intermediate Similarity	0.7669	NPC232514
Intermediate Similarity	0.7658	NPC133011
Intermediate Similarity	0.7658	NPC82285
Intermediate Similarity	0.7654	NPC60186
Intermediate Similarity	0.7647	NPC146422
Intermediate Similarity	0.7647	NPC136860
Intermediate Similarity	0.7647	NPC476567
Intermediate Similarity	0.7647	NPC128019
Intermediate Similarity	0.7636	NPC477185
Intermediate Similarity	0.7628	NPC7467
Intermediate Similarity	0.7625	NPC147091
Intermediate Similarity	0.7622	NPC264850
Intermediate Similarity	0.7622	NPC13916
Intermediate Similarity	0.7607	NPC475393
Intermediate Similarity	0.7605	NPC477187
Intermediate Similarity	0.7603	NPC271808
Intermediate Similarity	0.76	NPC131204
Intermediate Similarity	0.76	NPC301050
Intermediate Similarity	0.7593	NPC306902
Intermediate Similarity	0.7593	NPC160298
Intermediate Similarity	0.7593	NPC226428
Intermediate Similarity	0.7593	NPC266753
Intermediate Similarity	0.7593	NPC477559
Intermediate Similarity	0.7593	NPC232924
Intermediate Similarity	0.7586	NPC475754
Intermediate Similarity	0.758	NPC219162
Intermediate Similarity	0.758	NPC92541
Intermediate Similarity	0.7564	NPC210437
Intermediate Similarity	0.7564	NPC476144
Intermediate Similarity	0.7564	NPC51957
Intermediate Similarity	0.7564	NPC106295
Intermediate Similarity	0.7564	NPC16107
Intermediate Similarity	0.7561	NPC255607
Intermediate Similarity	0.7561	NPC24465
Intermediate Similarity	0.7561	NPC134858

Drug Structure

NPD2422 OpenBabel08211702172D 23 26 0 0 1 0 0 0 0 0999 V2000 4.3301 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 4.3301 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 2.5981 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 1.7321 3.0000 0.0000 C 0 0 3 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC013137
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60759
ChEBI
CAS Number

Drug Properties

Molecular Weight	267.13
ALogP	-1.7363
MLogP	3
XLogP	3.453
HDA	1
HBD	3
Rotatable Bonds	2
TPSA	52.49
RO5 Violation	0