NPASS drugs

Drug Information

Drug ID:	NPD2510
Drug Name:	Tropisetron
Molecular Formula:	C17H20N2O2
Canonical SMILES:	CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
Standard InCHIKey:	ZNRGQMMCGHDTEI-ITGUQSILSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2510

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	261
0.1-0.2	1593
0.2-0.3	7769
0.3-0.4	10679
0.4-0.5	7209
0.5-0.6	1303
0.6-0.7	1368
0.7-0.8	691
0.8-0.85	12
0.85-0.9	4
0.9-0.95	1
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	0.9185	NPC138370
High Similarity	0.8617	NPC278434
High Similarity	0.861	NPC282103
High Similarity	0.8593	NPC123839
High Similarity	0.8579	NPC82053
Intermediate Similarity	0.8492	NPC266249
Intermediate Similarity	0.841	NPC67288
Intermediate Similarity	0.8244	NPC477979
Intermediate Similarity	0.8235	NPC118940
Intermediate Similarity	0.8205	NPC267343
Intermediate Similarity	0.8204	NPC36405
Intermediate Similarity	0.8173	NPC74360
Intermediate Similarity	0.8144	NPC154339
Intermediate Similarity	0.8095	NPC284775
Intermediate Similarity	0.8061	NPC55493
Intermediate Similarity	0.805	NPC214428
Intermediate Similarity	0.8019	NPC229893
Intermediate Similarity	0.7991	NPC101350
Intermediate Similarity	0.799	NPC472285
Intermediate Similarity	0.7957	NPC42372
Intermediate Similarity	0.795	NPC474916
Intermediate Similarity	0.7945	NPC235685
Intermediate Similarity	0.7938	NPC280290
Intermediate Similarity	0.7931	NPC98715
Intermediate Similarity	0.7926	NPC196718
Intermediate Similarity	0.7925	NPC2395
Intermediate Similarity	0.7919	NPC476460
Intermediate Similarity	0.791	NPC103361
Intermediate Similarity	0.7895	NPC293216
Intermediate Similarity	0.7889	NPC220151
Intermediate Similarity	0.7889	NPC135950
Intermediate Similarity	0.7889	NPC19692
Intermediate Similarity	0.7882	NPC193761
Intermediate Similarity	0.7868	NPC83111
Intermediate Similarity	0.7854	NPC277350
Intermediate Similarity	0.7853	NPC84347
Intermediate Similarity	0.785	NPC245916
Intermediate Similarity	0.785	NPC472293
Intermediate Similarity	0.7844	NPC102593
Intermediate Similarity	0.7839	NPC269886
Intermediate Similarity	0.7839	NPC81802
Intermediate Similarity	0.7839	NPC247735
Intermediate Similarity	0.7839	NPC326422
Intermediate Similarity	0.7839	NPC472210
Intermediate Similarity	0.7839	NPC472295
Intermediate Similarity	0.7833	NPC300183
Intermediate Similarity	0.7822	NPC472296
Intermediate Similarity	0.7822	NPC74413
Intermediate Similarity	0.7822	NPC472297
Intermediate Similarity	0.7817	NPC63199
Intermediate Similarity	0.7817	NPC196251
Intermediate Similarity	0.7817	NPC111602
Intermediate Similarity	0.7817	NPC102338
Intermediate Similarity	0.7816	NPC243850
Intermediate Similarity	0.7816	NPC46225
Intermediate Similarity	0.7816	NPC225821
Intermediate Similarity	0.7814	NPC235885
Intermediate Similarity	0.7812	NPC111275
Intermediate Similarity	0.7812	NPC14113
Intermediate Similarity	0.7812	NPC84827
Intermediate Similarity	0.7812	NPC145885
Intermediate Similarity	0.7806	NPC160381
Intermediate Similarity	0.7805	NPC132539
Intermediate Similarity	0.7798	NPC260434
Intermediate Similarity	0.7798	NPC315062
Intermediate Similarity	0.7795	NPC477003
Intermediate Similarity	0.7794	NPC476874
Intermediate Similarity	0.7793	NPC276657
Intermediate Similarity	0.7789	NPC472292
Intermediate Similarity	0.7784	NPC71037
Intermediate Similarity	0.7778	NPC127677
Intermediate Similarity	0.7778	NPC258062
Intermediate Similarity	0.7778	NPC171787
Intermediate Similarity	0.7773	NPC182222
Intermediate Similarity	0.7772	NPC131887
Intermediate Similarity	0.7767	NPC122436
Intermediate Similarity	0.7762	NPC234078
Intermediate Similarity	0.7762	NPC221100
Intermediate Similarity	0.7761	NPC102592
Intermediate Similarity	0.7761	NPC79356
Intermediate Similarity	0.7751	NPC82370
Intermediate Similarity	0.775	NPC304203
Intermediate Similarity	0.7745	NPC471944
Intermediate Similarity	0.7744	NPC469358
Intermediate Similarity	0.7742	NPC192712
Intermediate Similarity	0.774	NPC478158
Intermediate Similarity	0.7736	NPC312645
Intermediate Similarity	0.7734	NPC241024
Intermediate Similarity	0.7729	NPC183777
Intermediate Similarity	0.7727	NPC321708
Intermediate Similarity	0.7725	NPC474412
Intermediate Similarity	0.7725	NPC478157
Intermediate Similarity	0.7723	NPC227582
Intermediate Similarity	0.7717	NPC267853
Intermediate Similarity	0.7716	NPC315555
Intermediate Similarity	0.7716	NPC235684
Intermediate Similarity	0.7714	NPC219087
Intermediate Similarity	0.7713	NPC311276
Intermediate Similarity	0.7711	NPC195239
Intermediate Similarity	0.7711	NPC202812
Intermediate Similarity	0.7711	NPC157828
Intermediate Similarity	0.7707	NPC260900
Intermediate Similarity	0.7704	NPC284678
Intermediate Similarity	0.7703	NPC15801
Intermediate Similarity	0.7696	NPC254240
Intermediate Similarity	0.7696	NPC128265
Intermediate Similarity	0.7696	NPC312870
Intermediate Similarity	0.7696	NPC294909
Intermediate Similarity	0.7696	NPC199851
Intermediate Similarity	0.7696	NPC249614
Intermediate Similarity	0.7692	NPC470677
Intermediate Similarity	0.7692	NPC316411
Intermediate Similarity	0.7692	NPC191415
Intermediate Similarity	0.7689	NPC152768
Intermediate Similarity	0.7689	NPC148183
Intermediate Similarity	0.7688	NPC314333
Intermediate Similarity	0.7688	NPC329858
Intermediate Similarity	0.7682	NPC244897
Intermediate Similarity	0.768	NPC213468
Intermediate Similarity	0.7678	NPC229348
Intermediate Similarity	0.7673	NPC11445
Intermediate Similarity	0.767	NPC317701
Intermediate Similarity	0.7668	NPC267885
Intermediate Similarity	0.7653	NPC102755
Intermediate Similarity	0.7647	NPC123395
Intermediate Similarity	0.7647	NPC81535
Intermediate Similarity	0.763	NPC87856
Intermediate Similarity	0.763	NPC151976
Intermediate Similarity	0.7628	NPC472099
Intermediate Similarity	0.7619	NPC102423
Intermediate Similarity	0.7617	NPC203468
Intermediate Similarity	0.7617	NPC110500
Intermediate Similarity	0.7617	NPC149155
Intermediate Similarity	0.7615	NPC319232
Intermediate Similarity	0.7615	NPC24370
Intermediate Similarity	0.761	NPC470279
Intermediate Similarity	0.761	NPC252338
Intermediate Similarity	0.7606	NPC131718
Intermediate Similarity	0.7602	NPC207686
Intermediate Similarity	0.7594	NPC267965
Intermediate Similarity	0.7594	NPC89508
Intermediate Similarity	0.7593	NPC60621
Intermediate Similarity	0.7592	NPC78020
Intermediate Similarity	0.759	NPC248041
Intermediate Similarity	0.759	NPC55772
Intermediate Similarity	0.759	NPC126709
Intermediate Similarity	0.7578	NPC477549
Intermediate Similarity	0.7574	NPC88315
Intermediate Similarity	0.7571	NPC271862
Intermediate Similarity	0.757	NPC27041
Intermediate Similarity	0.7568	NPC70155
Intermediate Similarity	0.7566	NPC242116
Intermediate Similarity	0.7565	NPC313791
Intermediate Similarity	0.7563	NPC470205
Intermediate Similarity	0.7561	NPC293917
Intermediate Similarity	0.756	NPC193238
Intermediate Similarity	0.7555	NPC91868
Intermediate Similarity	0.7555	NPC63971
Intermediate Similarity	0.7547	NPC318299
Intermediate Similarity	0.7539	NPC114637
Intermediate Similarity	0.7538	NPC62749
Intermediate Similarity	0.7536	NPC474116
Intermediate Similarity	0.7536	NPC162730
Intermediate Similarity	0.7535	NPC96321
Intermediate Similarity	0.7525	NPC472119
Intermediate Similarity	0.7524	NPC45459
Intermediate Similarity	0.7524	NPC213308
Intermediate Similarity	0.7524	NPC315491
Intermediate Similarity	0.7523	NPC132211
Intermediate Similarity	0.7523	NPC203614
Intermediate Similarity	0.7523	NPC204491
Intermediate Similarity	0.7522	NPC148889
Intermediate Similarity	0.7513	NPC275292
Intermediate Similarity	0.7513	NPC243381
Intermediate Similarity	0.7512	NPC54744
Intermediate Similarity	0.7512	NPC469489
Intermediate Similarity	0.7512	NPC317752
Intermediate Similarity	0.7512	NPC472291
Intermediate Similarity	0.75	NPC283219
Intermediate Similarity	0.75	NPC165599
Intermediate Similarity	0.75	NPC478078
Intermediate Similarity	0.7475	NPC92111
Intermediate Similarity	0.7474	NPC191310
Intermediate Similarity	0.7467	NPC178858
Intermediate Similarity	0.7467	NPC104712
Intermediate Similarity	0.7467	NPC240384
Intermediate Similarity	0.7465	NPC280473
Intermediate Similarity	0.7465	NPC323969
Intermediate Similarity	0.7465	NPC110182
Intermediate Similarity	0.7465	NPC323551
Intermediate Similarity	0.7465	NPC472098
Intermediate Similarity	0.7464	NPC327592
Intermediate Similarity	0.7464	NPC289086
Intermediate Similarity	0.7463	NPC90229
Intermediate Similarity	0.7462	NPC469896
Intermediate Similarity	0.7455	NPC473506
Intermediate Similarity	0.7455	NPC472762
Intermediate Similarity	0.7454	NPC281049
Intermediate Similarity	0.7454	NPC264285
Intermediate Similarity	0.7454	NPC473041

Drug Structure

NPD2510 OpenBabel08211702172D 22 25 0 0 1 0 0 0 0 0999 V2000 2.8809 -3.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 -0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 -1.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 -1.5015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1209 -2.8105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7757 -1.5597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9085 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 -2.5015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -3.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 -2.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 0.9085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 6 1 6 0 0 0 11 19 1 0 0 0 0 12 7 1 6 0 0 0 12 19 1 0 0 0 0 13 21 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB11699
ChEMBL	CHEMBL56564
IUPHAR/BPS	260
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	32269
CAS Number	89565-68-4

Drug Properties

Molecular Weight	284.15
ALogP	-1.6992
MLogP	2.89
XLogP	3.413
HDA	4
HBD	1
Rotatable Bonds	4
TPSA	45.33
RO5 Violation	0