NPASS drugs

Drug Information

Drug ID:	NPD3050
Drug Name:
Molecular Formula:	C18H23NO2
Canonical SMILES:	COC[C@@]1(C)CCCN2[C@@H]1c1oc3c(c1CC2)cccc3
Standard InCHI:	InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/t17-,18-/m1/s1
Standard InCHIKey:	OCUKPFWNSAAHRP-QZTJIDSGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3050

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	235
0.1-0.2	1044
0.2-0.3	3631
0.3-0.4	8750
0.4-0.5	3797
0.5-0.6	11235
0.6-0.7	2101
0.7-0.8	97
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7988	NPC133817
Intermediate Similarity	0.7988	NPC476443
Intermediate Similarity	0.7831	NPC223873
Intermediate Similarity	0.7716	NPC216149
Intermediate Similarity	0.7716	NPC208170
Intermediate Similarity	0.7667	NPC222524
Intermediate Similarity	0.7606	NPC477258
Intermediate Similarity	0.7582	NPC27887
Intermediate Similarity	0.7568	NPC477259
Intermediate Similarity	0.7568	NPC169387
Intermediate Similarity	0.7526	NPC215098
Intermediate Similarity	0.7526	NPC46744
Intermediate Similarity	0.7526	NPC70290
Intermediate Similarity	0.7526	NPC14622
Intermediate Similarity	0.7526	NPC124302
Intermediate Similarity	0.7526	NPC73020
Intermediate Similarity	0.7514	NPC471651
Intermediate Similarity	0.7461	NPC328700
Intermediate Similarity	0.7461	NPC119818
Intermediate Similarity	0.7461	NPC202771
Intermediate Similarity	0.7461	NPC2173
Intermediate Similarity	0.7448	NPC314100
Intermediate Similarity	0.7448	NPC120671
Intermediate Similarity	0.7448	NPC226652
Intermediate Similarity	0.7448	NPC72788
Intermediate Similarity	0.7401	NPC153631
Intermediate Similarity	0.7365	NPC26589
Intermediate Similarity	0.7365	NPC473444
Intermediate Similarity	0.7356	NPC471649
Intermediate Similarity	0.7344	NPC112937
Intermediate Similarity	0.734	NPC208890
Intermediate Similarity	0.734	NPC141440
Intermediate Similarity	0.7337	NPC327005
Intermediate Similarity	0.7333	NPC284842
Intermediate Similarity	0.733	NPC174783
Intermediate Similarity	0.7308	NPC67978
Intermediate Similarity	0.7308	NPC303581
Intermediate Similarity	0.7292	NPC24228
Intermediate Similarity	0.7263	NPC226708
Intermediate Similarity	0.7249	NPC45389
Intermediate Similarity	0.7245	NPC41216
Intermediate Similarity	0.7234	NPC214629
Intermediate Similarity	0.7228	NPC308267
Intermediate Similarity	0.7194	NPC67346
Intermediate Similarity	0.7194	NPC97086
Intermediate Similarity	0.7191	NPC118804
Intermediate Similarity	0.7189	NPC35680
Intermediate Similarity	0.7167	NPC476569
Intermediate Similarity	0.7166	NPC289167
Intermediate Similarity	0.7166	NPC76433
Intermediate Similarity	0.7166	NPC186957
Intermediate Similarity	0.7158	NPC176304
Intermediate Similarity	0.7158	NPC70840
Intermediate Similarity	0.7158	NPC473245
Intermediate Similarity	0.7158	NPC166979
Intermediate Similarity	0.7152	NPC266425
Intermediate Similarity	0.7143	NPC311781
Intermediate Similarity	0.7136	NPC478075
Intermediate Similarity	0.7128	NPC207239
Intermediate Similarity	0.712	NPC227683
Intermediate Similarity	0.711	NPC51957
Intermediate Similarity	0.711	NPC106295
Intermediate Similarity	0.711	NPC210437
Intermediate Similarity	0.711	NPC16107
Intermediate Similarity	0.711	NPC476144
Intermediate Similarity	0.7107	NPC243483
Intermediate Similarity	0.7107	NPC140577
Intermediate Similarity	0.7107	NPC232533
Intermediate Similarity	0.7107	NPC43069
Intermediate Similarity	0.7098	NPC469816
Intermediate Similarity	0.7098	NPC469815
Intermediate Similarity	0.709	NPC297647
Intermediate Similarity	0.7083	NPC63152
Intermediate Similarity	0.7074	NPC115906
Intermediate Similarity	0.7069	NPC214239
Intermediate Similarity	0.7069	NPC7467
Intermediate Similarity	0.7068	NPC469437
Intermediate Similarity	0.7059	NPC309692
Intermediate Similarity	0.7059	NPC121400
Intermediate Similarity	0.7045	NPC476579
Intermediate Similarity	0.7045	NPC119669
Intermediate Similarity	0.7043	NPC469964
Intermediate Similarity	0.7043	NPC476236
Intermediate Similarity	0.7043	NPC472474
Intermediate Similarity	0.7037	NPC102760
Intermediate Similarity	0.7037	NPC473007
Intermediate Similarity	0.7029	NPC470088
Intermediate Similarity	0.7027	NPC129578
Intermediate Similarity	0.7026	NPC66909
Intermediate Similarity	0.7024	NPC38964
Intermediate Similarity	0.7022	NPC216459
Intermediate Similarity	0.7022	NPC41178
Intermediate Similarity	0.7022	NPC138487
Intermediate Similarity	0.7021	NPC99723
Intermediate Similarity	0.7011	NPC86469
Intermediate Similarity	0.7005	NPC241704
Intermediate Similarity	0.7	NPC116007
Remote Similarity	0.6994	NPC471646
Remote Similarity	0.6994	NPC471647
Remote Similarity	0.699	NPC478047
Remote Similarity	0.699	NPC478046
Remote Similarity	0.699	NPC321226
Remote Similarity	0.699	NPC328856
Remote Similarity	0.699	NPC180210
Remote Similarity	0.699	NPC314914
Remote Similarity	0.6985	NPC207971
Remote Similarity	0.6983	NPC146288
Remote Similarity	0.6982	NPC471316
Remote Similarity	0.6974	NPC125924
Remote Similarity	0.6963	NPC21425
Remote Similarity	0.6959	NPC94499
Remote Similarity	0.6957	NPC284236
Remote Similarity	0.6957	NPC316368
Remote Similarity	0.6957	NPC82056
Remote Similarity	0.695	NPC268077
Remote Similarity	0.6942	NPC478048
Remote Similarity	0.694	NPC2770
Remote Similarity	0.694	NPC39103
Remote Similarity	0.6931	NPC32154
Remote Similarity	0.6927	NPC162694
Remote Similarity	0.6927	NPC471650
Remote Similarity	0.6923	NPC281104
Remote Similarity	0.6919	NPC470324
Remote Similarity	0.6907	NPC473004
Remote Similarity	0.6906	NPC106786
Remote Similarity	0.6904	NPC100863
Remote Similarity	0.6904	NPC71124
Remote Similarity	0.6902	NPC474858
Remote Similarity	0.6901	NPC314682
Remote Similarity	0.6898	NPC329992
Remote Similarity	0.6898	NPC2314
Remote Similarity	0.6893	NPC68967
Remote Similarity	0.6891	NPC473008
Remote Similarity	0.689	NPC170101
Remote Similarity	0.6889	NPC180756
Remote Similarity	0.6889	NPC31311
Remote Similarity	0.6889	NPC323443
Remote Similarity	0.6889	NPC234392
Remote Similarity	0.6885	NPC59567
Remote Similarity	0.6884	NPC64576
Remote Similarity	0.6884	NPC254045
Remote Similarity	0.6884	NPC201055
Remote Similarity	0.6884	NPC151470
Remote Similarity	0.6881	NPC157958
Remote Similarity	0.6879	NPC136860
Remote Similarity	0.6879	NPC476567
Remote Similarity	0.6879	NPC128019
Remote Similarity	0.6875	NPC246214
Remote Similarity	0.6865	NPC471648
Remote Similarity	0.686	NPC474915
Remote Similarity	0.686	NPC328750
Remote Similarity	0.686	NPC188163
Remote Similarity	0.686	NPC213206
Remote Similarity	0.6859	NPC128683
Remote Similarity	0.6856	NPC28510
Remote Similarity	0.6848	NPC469505
Remote Similarity	0.6833	NPC78733
Remote Similarity	0.6833	NPC127674
Remote Similarity	0.6833	NPC189266
Remote Similarity	0.6833	NPC469817
Remote Similarity	0.6833	NPC193949
Remote Similarity	0.6833	NPC249797
Remote Similarity	0.6833	NPC39701
Remote Similarity	0.6833	NPC207757
Remote Similarity	0.6833	NPC5238
Remote Similarity	0.6833	NPC295691
Remote Similarity	0.6833	NPC172765
Remote Similarity	0.6833	NPC276588
Remote Similarity	0.6833	NPC54379
Remote Similarity	0.6833	NPC204828
Remote Similarity	0.6833	NPC184026
Remote Similarity	0.6833	NPC110416
Remote Similarity	0.6833	NPC278799
Remote Similarity	0.6833	NPC2413
Remote Similarity	0.6832	NPC126211
Remote Similarity	0.6823	NPC149571
Remote Similarity	0.6823	NPC83511
Remote Similarity	0.6822	NPC315914
Remote Similarity	0.6818	NPC476151
Remote Similarity	0.6818	NPC83019
Remote Similarity	0.6804	NPC283207
Remote Similarity	0.6802	NPC33256
Remote Similarity	0.68	NPC130926
Remote Similarity	0.6798	NPC308943
Remote Similarity	0.6798	NPC95526
Remote Similarity	0.6798	NPC198160
Remote Similarity	0.6796	NPC247639
Remote Similarity	0.6796	NPC147091
Remote Similarity	0.6796	NPC25084
Remote Similarity	0.6786	NPC254957
Remote Similarity	0.6784	NPC5374
Remote Similarity	0.6782	NPC297322
Remote Similarity	0.678	NPC475959
Remote Similarity	0.6776	NPC135006
Remote Similarity	0.6768	NPC204580
Remote Similarity	0.6766	NPC286135
Remote Similarity	0.6763	NPC470925
Remote Similarity	0.6761	NPC290038
Remote Similarity	0.676	NPC81733
Remote Similarity	0.676	NPC326316

Drug Structure

NPD3050 OpenBabel08211702562D 21 24 0 0 1 0 0 0 0 0999 V2000 -1.3379 2.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 3.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -0.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.4815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8332 1.4440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.3478 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 13 2 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 18 1 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB014452
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71301276
ChEBI
CAS Number

Drug Properties

Molecular Weight	285.17
ALogP	0.0939
MLogP	3.11
XLogP	3.39
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	25.61
RO5 Violation	0