NPASS drugs

Drug Information

Drug ID:	NPD6806
Drug Name:	Figopitant
Molecular Formula:	C27H31F6N3O
Canonical SMILES:	O=C([C@H](c1ccccc1)N1CCN(CC1)CC1CC1)N(CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Standard InCHI:	InChI=1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/t24-/m0/s1
Standard InCHIKey:	HUTHJVYJUPXHDF-DEOSSOPVSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6806

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	185
0.1-0.2	1330
0.2-0.3	7116
0.3-0.4	13458
0.4-0.5	7325
0.5-0.6	1302
0.6-0.7	164
0.7-0.8	9
0.8-0.85	1
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	0.8496	NPC473418
Intermediate Similarity	0.7348	NPC79698
Intermediate Similarity	0.7273	NPC167336
Intermediate Similarity	0.7209	NPC220698
Intermediate Similarity	0.713	NPC470926
Intermediate Similarity	0.7109	NPC473573
Intermediate Similarity	0.7099	NPC27833
Intermediate Similarity	0.708	NPC126458
Intermediate Similarity	0.7029	NPC473962
Intermediate Similarity	0.7	NPC470545
Remote Similarity	0.6947	NPC470546
Remote Similarity	0.6935	NPC45033
Remote Similarity	0.6934	NPC473322
Remote Similarity	0.6923	NPC470544
Remote Similarity	0.6917	NPC71684
Remote Similarity	0.6906	NPC44805
Remote Similarity	0.6906	NPC257390
Remote Similarity	0.6906	NPC8761
Remote Similarity	0.6885	NPC239854
Remote Similarity	0.6855	NPC476198
Remote Similarity	0.6842	NPC302169
Remote Similarity	0.6835	NPC157311
Remote Similarity	0.6807	NPC256452
Remote Similarity	0.68	NPC66936
Remote Similarity	0.6783	NPC305602
Remote Similarity	0.6783	NPC17497
Remote Similarity	0.6765	NPC222466
Remote Similarity	0.6739	NPC105114
Remote Similarity	0.6739	NPC239990
Remote Similarity	0.6739	NPC71933
Remote Similarity	0.6739	NPC152850
Remote Similarity	0.6739	NPC89923
Remote Similarity	0.6723	NPC71140
Remote Similarity	0.6716	NPC200964
Remote Similarity	0.6715	NPC101719
Remote Similarity	0.6714	NPC255447
Remote Similarity	0.6691	NPC111428
Remote Similarity	0.6667	NPC314192
Remote Similarity	0.6667	NPC315276
Remote Similarity	0.6667	NPC239357
Remote Similarity	0.6667	NPC329430
Remote Similarity	0.6667	NPC14672
Remote Similarity	0.6667	NPC136453
Remote Similarity	0.6667	NPC473498
Remote Similarity	0.6667	NPC285926
Remote Similarity	0.6643	NPC200589
Remote Similarity	0.6641	NPC246904
Remote Similarity	0.6641	NPC33742
Remote Similarity	0.6639	NPC322598
Remote Similarity	0.6614	NPC55529
Remote Similarity	0.6581	NPC222029
Remote Similarity	0.6573	NPC474473
Remote Similarity	0.6565	NPC276949
Remote Similarity	0.6565	NPC35850
Remote Similarity	0.6519	NPC226143
Remote Similarity	0.65	NPC473661
Remote Similarity	0.6483	NPC471123
Remote Similarity	0.648	NPC291610
Remote Similarity	0.6457	NPC474695
Remote Similarity	0.6438	NPC132636
Remote Similarity	0.6435	NPC104070
Remote Similarity	0.6433	NPC276085
Remote Similarity	0.6419	NPC161069
Remote Similarity	0.6403	NPC22746
Remote Similarity	0.6395	NPC469560
Remote Similarity	0.6358	NPC313850
Remote Similarity	0.6331	NPC6975
Remote Similarity	0.6331	NPC474082
Remote Similarity	0.6331	NPC175726
Remote Similarity	0.6309	NPC470301
Remote Similarity	0.6304	NPC257490
Remote Similarity	0.6294	NPC179224
Remote Similarity	0.6293	NPC119677
Remote Similarity	0.629	NPC472258
Remote Similarity	0.6286	NPC285394
Remote Similarity	0.6266	NPC104345
Remote Similarity	0.626	NPC158854
Remote Similarity	0.625	NPC138775
Remote Similarity	0.625	NPC271642
Remote Similarity	0.625	NPC275467
Remote Similarity	0.6239	NPC169016
Remote Similarity	0.6233	NPC266425
Remote Similarity	0.6233	NPC316104
Remote Similarity	0.6233	NPC162417
Remote Similarity	0.6232	NPC316582
Remote Similarity	0.6225	NPC209509
Remote Similarity	0.6224	NPC469666
Remote Similarity	0.6204	NPC228515
Remote Similarity	0.6187	NPC202521
Remote Similarity	0.6184	NPC262077
Remote Similarity	0.6179	NPC246757
Remote Similarity	0.6179	NPC291070
Remote Similarity	0.6174	NPC239762
Remote Similarity	0.6174	NPC83214
Remote Similarity	0.6174	NPC163392
Remote Similarity	0.6169	NPC254798
Remote Similarity	0.6161	NPC98976
Remote Similarity	0.6159	NPC177684
Remote Similarity	0.6159	NPC291962
Remote Similarity	0.6154	NPC474088
Remote Similarity	0.6154	NPC319766
Remote Similarity	0.6149	NPC127741
Remote Similarity	0.6143	NPC84281
Remote Similarity	0.6143	NPC169485
Remote Similarity	0.6143	NPC213126
Remote Similarity	0.6143	NPC291027
Remote Similarity	0.6143	NPC317474
Remote Similarity	0.6138	NPC130309
Remote Similarity	0.6133	NPC269398
Remote Similarity	0.6133	NPC263493
Remote Similarity	0.6122	NPC248283
Remote Similarity	0.6121	NPC231986
Remote Similarity	0.6115	NPC112373
Remote Similarity	0.6115	NPC476990
Remote Similarity	0.6115	NPC258531
Remote Similarity	0.6115	NPC161956
Remote Similarity	0.6107	NPC98424
Remote Similarity	0.6107	NPC178662
Remote Similarity	0.6107	NPC316906
Remote Similarity	0.6107	NPC92784
Remote Similarity	0.6107	NPC470884
Remote Similarity	0.6107	NPC476133
Remote Similarity	0.6093	NPC22082
Remote Similarity	0.6093	NPC186284
Remote Similarity	0.6093	NPC139326
Remote Similarity	0.609	NPC233702
Remote Similarity	0.609	NPC319579
Remote Similarity	0.6084	NPC322433
Remote Similarity	0.6084	NPC119326
Remote Similarity	0.6084	NPC242269
Remote Similarity	0.6081	NPC79465
Remote Similarity	0.6081	NPC260045
Remote Similarity	0.6081	NPC475318
Remote Similarity	0.6081	NPC273907
Remote Similarity	0.6081	NPC151706
Remote Similarity	0.6081	NPC9687
Remote Similarity	0.6081	NPC474855
Remote Similarity	0.6081	NPC474787
Remote Similarity	0.6081	NPC90194
Remote Similarity	0.6081	NPC49577
Remote Similarity	0.6081	NPC475598
Remote Similarity	0.6081	NPC474811
Remote Similarity	0.6081	NPC118099
Remote Similarity	0.6081	NPC300299
Remote Similarity	0.6081	NPC293377
Remote Similarity	0.6081	NPC76785
Remote Similarity	0.6081	NPC476102
Remote Similarity	0.6077	NPC67043
Remote Similarity	0.6071	NPC475915
Remote Similarity	0.6062	NPC113946
Remote Similarity	0.6053	NPC9796
Remote Similarity	0.6051	NPC122590
Remote Similarity	0.6048	NPC474974
Remote Similarity	0.6047	NPC471317
Remote Similarity	0.604	NPC325599
Remote Similarity	0.6039	NPC16188
Remote Similarity	0.6029	NPC113099
Remote Similarity	0.6028	NPC252878
Remote Similarity	0.6028	NPC268534
Remote Similarity	0.6027	NPC120251
Remote Similarity	0.6026	NPC130251
Remote Similarity	0.6016	NPC474582
Remote Similarity	0.6015	NPC292758
Remote Similarity	0.6015	NPC65855
Remote Similarity	0.6013	NPC5620
Remote Similarity	0.6013	NPC117032
Remote Similarity	0.6013	NPC471680
Remote Similarity	0.6013	NPC473002
Remote Similarity	0.6	NPC29285
Remote Similarity	0.6	NPC9373
Remote Similarity	0.6	NPC63047
Remote Similarity	0.6	NPC258046
Remote Similarity	0.6	NPC475248
Remote Similarity	0.6	NPC105717
Remote Similarity	0.5988	NPC161861
Remote Similarity	0.5988	NPC73644
Remote Similarity	0.5987	NPC471164
Remote Similarity	0.5986	NPC325479
Remote Similarity	0.5986	NPC46427
Remote Similarity	0.5984	NPC298115
Remote Similarity	0.5975	NPC469903
Remote Similarity	0.5972	NPC477937
Remote Similarity	0.596	NPC307357
Remote Similarity	0.596	NPC268841
Remote Similarity	0.596	NPC46098
Remote Similarity	0.5959	NPC300315
Remote Similarity	0.5954	NPC143516
Remote Similarity	0.5951	NPC471051
Remote Similarity	0.5951	NPC471053
Remote Similarity	0.5951	NPC472120
Remote Similarity	0.5951	NPC471052
Remote Similarity	0.5951	NPC472117
Remote Similarity	0.5951	NPC472101
Remote Similarity	0.5951	NPC194881
Remote Similarity	0.5948	NPC476978
Remote Similarity	0.5948	NPC52748
Remote Similarity	0.5948	NPC272260
Remote Similarity	0.5944	NPC192533
Remote Similarity	0.5938	NPC12730
Remote Similarity	0.5935	NPC135121

Drug Structure

NPD6806 OpenBabel08211710072D 37 40 0 0 1 0 0 0 0 0999 V2000 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0263 3.3660 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 0.3660 3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 34 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 6 2 0 0 0 0 5 21 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 1 0 0 0 24 36 1 0 0 0 0 25 34 1 0 0 0 0 25 37 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008200
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	527.24
ALogP	2.0633
MLogP	3.33
XLogP	7.63
HDA	4
HBD	0
Rotatable Bonds	18
TPSA	26.79
RO5 Violation	2