NPASS drugs

Drug Information

Drug ID:	NPD3042
Drug Name:	Reproterol Hydrochloride
Molecular Formula:	C18H23N5O5.ClH
Canonical SMILES:	Oc1cc(O)cc(c1)C(CNCCCn1cnc2c1c(=O)n(C)c(=O)n2C)O.Cl
Standard InCHI:	InChI=1S/C18H23N5O5.ClH/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;1H
Standard InCHIKey:	XSFWDHONRBZVEJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3042

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	308
0.1-0.2	2054
0.2-0.3	10385
0.3-0.4	5117
0.4-0.5	10428
0.5-0.6	2354
0.6-0.7	232
0.7-0.8	12
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	0.7623	NPC250178
Intermediate Similarity	0.7456	NPC35761
Intermediate Similarity	0.7371	NPC160666
Intermediate Similarity	0.7359	NPC237978
Intermediate Similarity	0.7309	NPC242923
Intermediate Similarity	0.7237	NPC136924
Intermediate Similarity	0.7191	NPC328924
Intermediate Similarity	0.7167	NPC323244
Intermediate Similarity	0.7143	NPC46970
Intermediate Similarity	0.7087	NPC308906
Intermediate Similarity	0.7018	NPC280638
Intermediate Similarity	0.7	NPC74619
Remote Similarity	0.6955	NPC171393
Remote Similarity	0.6955	NPC295452
Remote Similarity	0.6853	NPC238945
Remote Similarity	0.682	NPC115595
Remote Similarity	0.6809	NPC17305
Remote Similarity	0.6725	NPC71238
Remote Similarity	0.6709	NPC12100
Remote Similarity	0.6708	NPC223223
Remote Similarity	0.6704	NPC477633
Remote Similarity	0.6681	NPC467439
Remote Similarity	0.6679	NPC179896
Remote Similarity	0.6654	NPC477634
Remote Similarity	0.6638	NPC54981
Remote Similarity	0.6627	NPC63109
Remote Similarity	0.6613	NPC39092
Remote Similarity	0.6611	NPC130570
Remote Similarity	0.6609	NPC471603
Remote Similarity	0.6602	NPC150447
Remote Similarity	0.6586	NPC477806
Remote Similarity	0.6586	NPC477796
Remote Similarity	0.6586	NPC477805
Remote Similarity	0.6586	NPC477795
Remote Similarity	0.6585	NPC469975
Remote Similarity	0.6545	NPC477549
Remote Similarity	0.6537	NPC478006
Remote Similarity	0.6535	NPC54537
Remote Similarity	0.6518	NPC28945
Remote Similarity	0.6518	NPC184225
Remote Similarity	0.6513	NPC315467
Remote Similarity	0.651	NPC314882
Remote Similarity	0.6489	NPC478009
Remote Similarity	0.6489	NPC478010
Remote Similarity	0.6488	NPC319232
Remote Similarity	0.6488	NPC24370
Remote Similarity	0.6458	NPC473317
Remote Similarity	0.6453	NPC5145
Remote Similarity	0.645	NPC472259
Remote Similarity	0.6448	NPC41982
Remote Similarity	0.6444	NPC315804
Remote Similarity	0.6444	NPC313804
Remote Similarity	0.6435	NPC17698
Remote Similarity	0.6422	NPC225400
Remote Similarity	0.6417	NPC14686
Remote Similarity	0.6412	NPC314056
Remote Similarity	0.6395	NPC270918
Remote Similarity	0.6395	NPC472538
Remote Similarity	0.6395	NPC471155
Remote Similarity	0.6395	NPC470786
Remote Similarity	0.6393	NPC244536
Remote Similarity	0.6387	NPC177996
Remote Similarity	0.6387	NPC147983
Remote Similarity	0.6387	NPC322064
Remote Similarity	0.6379	NPC125597
Remote Similarity	0.6379	NPC470500
Remote Similarity	0.6375	NPC48317
Remote Similarity	0.6375	NPC269270
Remote Similarity	0.6368	NPC270241
Remote Similarity	0.6367	NPC478011
Remote Similarity	0.6367	NPC478012
Remote Similarity	0.6364	NPC211813
Remote Similarity	0.636	NPC78767
Remote Similarity	0.636	NPC473814
Remote Similarity	0.6349	NPC54066
Remote Similarity	0.6343	NPC314176
Remote Similarity	0.6341	NPC69843
Remote Similarity	0.634	NPC478013
Remote Similarity	0.6339	NPC472289
Remote Similarity	0.6337	NPC64216
Remote Similarity	0.6331	NPC220852
Remote Similarity	0.6331	NPC323752
Remote Similarity	0.6327	NPC107160
Remote Similarity	0.6327	NPC471448
Remote Similarity	0.6326	NPC280022
Remote Similarity	0.6316	NPC21461
Remote Similarity	0.6313	NPC475532
Remote Similarity	0.6309	NPC475070
Remote Similarity	0.6306	NPC77101
Remote Similarity	0.6303	NPC282247
Remote Similarity	0.6296	NPC220851
Remote Similarity	0.629	NPC207686
Remote Similarity	0.629	NPC54803
Remote Similarity	0.629	NPC321592
Remote Similarity	0.6288	NPC208751
Remote Similarity	0.6287	NPC320968
Remote Similarity	0.6284	NPC165285
Remote Similarity	0.6275	NPC326363
Remote Similarity	0.6272	NPC93390
Remote Similarity	0.627	NPC471614
Remote Similarity	0.6267	NPC230805
Remote Similarity	0.6265	NPC477630
Remote Similarity	0.6265	NPC477635
Remote Similarity	0.6261	NPC472284
Remote Similarity	0.626	NPC157931
Remote Similarity	0.626	NPC186351
Remote Similarity	0.6255	NPC285343
Remote Similarity	0.625	NPC62995
Remote Similarity	0.625	NPC472068
Remote Similarity	0.625	NPC129486
Remote Similarity	0.6245	NPC113369
Remote Similarity	0.624	NPC158055
Remote Similarity	0.624	NPC67401
Remote Similarity	0.624	NPC182222
Remote Similarity	0.6224	NPC27041
Remote Similarity	0.622	NPC214142
Remote Similarity	0.6216	NPC473404
Remote Similarity	0.621	NPC223409
Remote Similarity	0.621	NPC322135
Remote Similarity	0.621	NPC95240
Remote Similarity	0.6202	NPC472031
Remote Similarity	0.6202	NPC472066
Remote Similarity	0.6202	NPC51854
Remote Similarity	0.6202	NPC472067
Remote Similarity	0.6197	NPC476098
Remote Similarity	0.6197	NPC53144
Remote Similarity	0.6194	NPC261251
Remote Similarity	0.6192	NPC110182
Remote Similarity	0.6186	NPC316403
Remote Similarity	0.6183	NPC471192
Remote Similarity	0.6175	NPC208898
Remote Similarity	0.6175	NPC325976
Remote Similarity	0.6169	NPC100547
Remote Similarity	0.6167	NPC61332
Remote Similarity	0.6167	NPC240130
Remote Similarity	0.6164	NPC476167
Remote Similarity	0.6163	NPC9729
Remote Similarity	0.616	NPC89987
Remote Similarity	0.6154	NPC132631
Remote Similarity	0.6154	NPC103687
Remote Similarity	0.6151	NPC272549
Remote Similarity	0.6147	NPC156704
Remote Similarity	0.6147	NPC74153
Remote Similarity	0.6144	NPC472287
Remote Similarity	0.6144	NPC472286
Remote Similarity	0.6141	NPC50511
Remote Similarity	0.6139	NPC26543
Remote Similarity	0.6137	NPC249040
Remote Similarity	0.6133	NPC316224
Remote Similarity	0.6133	NPC241025
Remote Similarity	0.6129	NPC187145
Remote Similarity	0.6129	NPC124920
Remote Similarity	0.6129	NPC304307
Remote Similarity	0.6129	NPC257851
Remote Similarity	0.6129	NPC34580
Remote Similarity	0.6129	NPC118559
Remote Similarity	0.6128	NPC200836
Remote Similarity	0.6128	NPC295548
Remote Similarity	0.6126	NPC97526
Remote Similarity	0.6126	NPC119652
Remote Similarity	0.6125	NPC471193
Remote Similarity	0.6125	NPC153980
Remote Similarity	0.6125	NPC6865
Remote Similarity	0.6125	NPC471194
Remote Similarity	0.6121	NPC192315
Remote Similarity	0.612	NPC14288
Remote Similarity	0.6118	NPC148889
Remote Similarity	0.6111	NPC155792
Remote Similarity	0.6111	NPC97902
Remote Similarity	0.6106	NPC171171
Remote Similarity	0.6104	NPC471762
Remote Similarity	0.6102	NPC210256
Remote Similarity	0.61	NPC54744
Remote Similarity	0.6098	NPC478141
Remote Similarity	0.6095	NPC321052
Remote Similarity	0.6083	NPC72956
Remote Similarity	0.6079	NPC313514
Remote Similarity	0.6073	NPC164664
Remote Similarity	0.6071	NPC284888
Remote Similarity	0.6067	NPC61038
Remote Similarity	0.6066	NPC248601
Remote Similarity	0.6062	NPC295158
Remote Similarity	0.6062	NPC314002
Remote Similarity	0.6061	NPC477632
Remote Similarity	0.6061	NPC477638
Remote Similarity	0.6058	NPC219087
Remote Similarity	0.6056	NPC475969
Remote Similarity	0.6056	NPC474877
Remote Similarity	0.6056	NPC475859
Remote Similarity	0.6055	NPC81175
Remote Similarity	0.6054	NPC473800
Remote Similarity	0.605	NPC243850
Remote Similarity	0.605	NPC53344
Remote Similarity	0.6049	NPC470799
Remote Similarity	0.6049	NPC8022
Remote Similarity	0.6043	NPC324149
Remote Similarity	0.6043	NPC99666
Remote Similarity	0.6042	NPC85273
Remote Similarity	0.6039	NPC82472
Remote Similarity	0.6039	NPC30540

Drug Structure

NPD3042 OpenBabel08211702562D 33 34 0 0 1 0 0 0 0 0999 V2000 11.5301 -4.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2355 -5.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0738 -2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2648 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 -3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 -4.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 -5.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7429 -2.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5519 -4.6535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -5.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 -4.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1918 -6.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -2.7103 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 19 1 0 0 0 0 5 23 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 27 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 28 2 0 0 0 0 19 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	389.17
ALogP	-2.6383
MLogP	2.34
XLogP	-0.976
HDA	8
HBD	4
Rotatable Bonds	12
TPSA	131.16
RO5 Violation	0