NPASS drugs

Drug Information

Drug ID:	NPD7578
Drug Name:	Orvepitant
Molecular Formula:	C31H35F7N4O2
Canonical SMILES:	Fc1ccc(c(c1)C)[C@H]1C[C@H](CCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C)N1CCN2[C@H](C1)CCC2=O
Standard InCHI:	InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
Standard InCHIKey:	XWNBGDJPEXZSQM-VZOBGQTKSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7578

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	191
0.1-0.2	1229
0.2-0.3	7843
0.3-0.4	15197
0.4-0.5	5152
0.5-0.6	1186
0.6-0.7	89
0.7-0.8	3
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	0.7266	NPC473418
Intermediate Similarity	0.7143	NPC66936
Intermediate Similarity	0.7034	NPC473962
Remote Similarity	0.6918	NPC222029
Remote Similarity	0.6903	NPC109787
Remote Similarity	0.6867	NPC469560
Remote Similarity	0.6855	NPC470926
Remote Similarity	0.6853	NPC79698
Remote Similarity	0.6846	NPC471123
Remote Similarity	0.6809	NPC314192
Remote Similarity	0.677	NPC276085
Remote Similarity	0.6769	NPC239854
Remote Similarity	0.6739	NPC473573
Remote Similarity	0.6707	NPC242269
Remote Similarity	0.6642	NPC55529
Remote Similarity	0.6622	NPC126458
Remote Similarity	0.6599	NPC473322
Remote Similarity	0.6547	NPC246904
Remote Similarity	0.6525	NPC470545
Remote Similarity	0.6479	NPC470546
Remote Similarity	0.6458	NPC475915
Remote Similarity	0.6454	NPC470544
Remote Similarity	0.6434	NPC329430
Remote Similarity	0.6429	NPC475248
Remote Similarity	0.6429	NPC63047
Remote Similarity	0.64	NPC255447
Remote Similarity	0.6389	NPC200964
Remote Similarity	0.637	NPC474695
Remote Similarity	0.637	NPC167336
Remote Similarity	0.6364	NPC220698
Remote Similarity	0.6335	NPC473329
Remote Similarity	0.6333	NPC200589
Remote Similarity	0.6303	NPC104345
Remote Similarity	0.6287	NPC469741
Remote Similarity	0.6282	NPC130251
Remote Similarity	0.6276	NPC27833
Remote Similarity	0.6259	NPC6975
Remote Similarity	0.6242	NPC22082
Remote Similarity	0.6242	NPC186284
Remote Similarity	0.6233	NPC71684
Remote Similarity	0.6224	NPC285926
Remote Similarity	0.6224	NPC14672
Remote Similarity	0.6224	NPC315276
Remote Similarity	0.6213	NPC471124
Remote Similarity	0.621	NPC104070
Remote Similarity	0.6205	NPC113946
Remote Similarity	0.6204	NPC45033
Remote Similarity	0.619	NPC194881
Remote Similarity	0.618	NPC259626
Remote Similarity	0.6168	NPC471122
Remote Similarity	0.6159	NPC111428
Remote Similarity	0.6144	NPC44805
Remote Similarity	0.6144	NPC8761
Remote Similarity	0.6142	NPC305602
Remote Similarity	0.6142	NPC17497
Remote Similarity	0.6139	NPC161069
Remote Similarity	0.6139	NPC470301
Remote Similarity	0.6136	NPC286994
Remote Similarity	0.6131	NPC143516
Remote Similarity	0.6124	NPC2933
Remote Similarity	0.6122	NPC202521
Remote Similarity	0.6111	NPC239357
Remote Similarity	0.6107	NPC322040
Remote Similarity	0.609	NPC472258
Remote Similarity	0.6087	NPC474804
Remote Similarity	0.6087	NPC474973
Remote Similarity	0.6087	NPC130898
Remote Similarity	0.6084	NPC33742
Remote Similarity	0.6078	NPC157311
Remote Similarity	0.6078	NPC130309
Remote Similarity	0.6067	NPC256288
Remote Similarity	0.6061	NPC256452
Remote Similarity	0.6054	NPC476990
Remote Similarity	0.6048	NPC231986
Remote Similarity	0.6044	NPC128582
Remote Similarity	0.6039	NPC257390
Remote Similarity	0.6038	NPC301760
Remote Similarity	0.6036	NPC225319
Remote Similarity	0.6034	NPC139085
Remote Similarity	0.6034	NPC473743
Remote Similarity	0.6034	NPC214626
Remote Similarity	0.6034	NPC251212
Remote Similarity	0.6029	NPC291610
Remote Similarity	0.6026	NPC252794
Remote Similarity	0.6024	NPC478076
Remote Similarity	0.6023	NPC472106
Remote Similarity	0.6014	NPC35850
Remote Similarity	0.6014	NPC276949
Remote Similarity	0.6	NPC472101
Remote Similarity	0.6	NPC472120
Remote Similarity	0.6	NPC222466
Remote Similarity	0.6	NPC473676
Remote Similarity	0.5988	NPC138775
Remote Similarity	0.5985	NPC474974
Remote Similarity	0.5973	NPC252878
Remote Similarity	0.5967	NPC17273
Remote Similarity	0.5967	NPC473615
Remote Similarity	0.5967	NPC141612
Remote Similarity	0.5967	NPC135601
Remote Similarity	0.5964	NPC117032
Remote Similarity	0.5963	NPC469537
Remote Similarity	0.596	NPC101719
Remote Similarity	0.5956	NPC474582
Remote Similarity	0.5948	NPC469666
Remote Similarity	0.5946	NPC302169
Remote Similarity	0.5943	NPC161861
Remote Similarity	0.5934	NPC229484
Remote Similarity	0.5933	NPC46427
Remote Similarity	0.5933	NPC175726
Remote Similarity	0.5933	NPC474082
Remote Similarity	0.5926	NPC262077
Remote Similarity	0.5924	NPC118099
Remote Similarity	0.5924	NPC273907
Remote Similarity	0.5924	NPC474811
Remote Similarity	0.5924	NPC90194
Remote Similarity	0.5924	NPC475598
Remote Similarity	0.5924	NPC474787
Remote Similarity	0.5924	NPC151706
Remote Similarity	0.5924	NPC293377
Remote Similarity	0.5924	NPC49577
Remote Similarity	0.5924	NPC76785
Remote Similarity	0.5924	NPC474855
Remote Similarity	0.5924	NPC79465
Remote Similarity	0.5924	NPC260045
Remote Similarity	0.5924	NPC475318
Remote Similarity	0.5924	NPC9687
Remote Similarity	0.5924	NPC476102
Remote Similarity	0.5921	NPC136453
Remote Similarity	0.5912	NPC329375
Remote Similarity	0.5912	NPC307396
Remote Similarity	0.5909	NPC473661
Remote Similarity	0.5909	NPC300315
Remote Similarity	0.5909	NPC470548
Remote Similarity	0.5904	NPC243756
Remote Similarity	0.5904	NPC154602
Remote Similarity	0.5902	NPC292675
Remote Similarity	0.5894	NPC22746
Remote Similarity	0.5886	NPC267508
Remote Similarity	0.5882	NPC470787
Remote Similarity	0.5882	NPC105114
Remote Similarity	0.5882	NPC71933
Remote Similarity	0.5882	NPC152850
Remote Similarity	0.5882	NPC472540
Remote Similarity	0.5882	NPC89923
Remote Similarity	0.5882	NPC472539
Remote Similarity	0.5882	NPC239990
Remote Similarity	0.5875	NPC269398
Remote Similarity	0.5875	NPC263493
Remote Similarity	0.5874	NPC475013
Remote Similarity	0.5865	NPC71140
Remote Similarity	0.5864	NPC209509
Remote Similarity	0.5862	NPC471651
Remote Similarity	0.586	NPC316104
Remote Similarity	0.586	NPC248283
Remote Similarity	0.586	NPC162417
Remote Similarity	0.5858	NPC29285
Remote Similarity	0.5857	NPC473498
Remote Similarity	0.5852	NPC96901
Remote Similarity	0.5851	NPC472541
Remote Similarity	0.5851	NPC472542
Remote Similarity	0.5849	NPC132636
Remote Similarity	0.5849	NPC89489
Remote Similarity	0.5849	NPC316906
Remote Similarity	0.5848	NPC68650
Remote Similarity	0.5843	NPC233702
Remote Similarity	0.5839	NPC316582
Remote Similarity	0.5833	NPC32858
Remote Similarity	0.5833	NPC194857
Remote Similarity	0.5818	NPC254798
Remote Similarity	0.5818	NPC212799
Remote Similarity	0.5814	NPC258046
Remote Similarity	0.5814	NPC99632
Remote Similarity	0.5814	NPC282339
Remote Similarity	0.5814	NPC472117
Remote Similarity	0.5813	NPC163392
Remote Similarity	0.5813	NPC239762
Remote Similarity	0.5811	NPC228515
Remote Similarity	0.5808	NPC122590
Remote Similarity	0.5806	NPC473417
Remote Similarity	0.5806	NPC179224
Remote Similarity	0.5805	NPC214960
Remote Similarity	0.5805	NPC279527
Remote Similarity	0.5799	NPC473297
Remote Similarity	0.5796	NPC287401
Remote Similarity	0.5795	NPC355
Remote Similarity	0.5793	NPC125852
Remote Similarity	0.5793	NPC476048
Remote Similarity	0.5793	NPC313850
Remote Similarity	0.5793	NPC16188
Remote Similarity	0.5787	NPC475427
Remote Similarity	0.5786	NPC471265
Remote Similarity	0.5786	NPC476198
Remote Similarity	0.5786	NPC471264
Remote Similarity	0.578	NPC21174
Remote Similarity	0.578	NPC271797
Remote Similarity	0.5776	NPC315051
Remote Similarity	0.5774	NPC473002
Remote Similarity	0.5772	NPC226143
Remote Similarity	0.5767	NPC162440
Remote Similarity	0.5765	NPC324850

Drug Structure

NPD7578 OpenBabel08211712022D 44 48 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 -6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 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 -0.6581 1.4781 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 0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -0.8660 -1.5000 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 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 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 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7431 0.6691 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 -9.5263 -4.5000 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 -7.7942 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.5263 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.0263 -3.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 -0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 3 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 -4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 3 39 1 0 0 0 0 4 6 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 6 26 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 18 2 0 0 0 0 12 23 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 22 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 16 27 1 0 0 0 0 17 25 1 0 0 0 0 17 40 1 0 0 0 0 18 26 1 0 0 0 0 19 2 1 6 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 8 1 1 0 0 0 24 40 1 0 0 0 0 25 5 1 6 0 0 0 25 41 1 0 0 0 0 27 26 1 1 0 0 0 27 42 1 0 0 0 0 28 41 1 0 0 0 0 28 43 2 0 0 0 0 29 39 1 0 0 0 0 29 42 1 0 0 0 0 29 44 2 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000585
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9852175
ChEBI
CAS Number

Drug Properties

Molecular Weight	628.26
ALogP	1.2378
MLogP	3.44
XLogP	7.034
HDA	6
HBD	0
Rotatable Bonds	18
TPSA	47.1
RO5 Violation	1