NPASS drugs

Drug Information

Drug ID:	NPD3624
Drug Name:	Bavisant
Molecular Formula:	C19H27N3O2
Canonical SMILES:	O=C(c1ccc(cc1)CN1CCOCC1)N1CCN(CC1)C1CC1
Standard InCHI:	InChI=1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2
Standard InCHIKey:	BGBVSGSIXIIREO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3624

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	116
0.1-0.2	1270
0.2-0.3	5811
0.3-0.4	12051
0.4-0.5	9893
0.5-0.6	1554
0.6-0.7	186
0.7-0.8	9
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	0.7583	NPC473418
Intermediate Similarity	0.7295	NPC167336
Intermediate Similarity	0.7252	NPC27833
Intermediate Similarity	0.7239	NPC79698
Intermediate Similarity	0.7119	NPC256452
Intermediate Similarity	0.7105	NPC17497
Intermediate Similarity	0.7105	NPC305602
Intermediate Similarity	0.7068	NPC314192
Intermediate Similarity	0.704	NPC55529
Remote Similarity	0.6978	NPC126458
Remote Similarity	0.6929	NPC473962
Remote Similarity	0.6906	NPC179224
Remote Similarity	0.6866	NPC302169
Remote Similarity	0.6842	NPC220698
Remote Similarity	0.6818	NPC239357
Remote Similarity	0.6812	NPC136453
Remote Similarity	0.6763	NPC152850
Remote Similarity	0.6763	NPC239990
Remote Similarity	0.6763	NPC89923
Remote Similarity	0.6763	NPC105114
Remote Similarity	0.6763	NPC71933
Remote Similarity	0.675	NPC474974
Remote Similarity	0.6731	NPC73644
Remote Similarity	0.6692	NPC285926
Remote Similarity	0.6692	NPC14672
Remote Similarity	0.6692	NPC315276
Remote Similarity	0.6691	NPC322433
Remote Similarity	0.6667	NPC33742
Remote Similarity	0.6642	NPC26285
Remote Similarity	0.662	NPC157311
Remote Similarity	0.6614	NPC476198
Remote Similarity	0.6597	NPC316104
Remote Similarity	0.6597	NPC162417
Remote Similarity	0.6597	NPC266425
Remote Similarity	0.6594	NPC175726
Remote Similarity	0.6594	NPC474082
Remote Similarity	0.6591	NPC276949
Remote Similarity	0.6591	NPC35850
Remote Similarity	0.6573	NPC44805
Remote Similarity	0.6573	NPC8761
Remote Similarity	0.6554	NPC470301
Remote Similarity	0.6547	NPC285394
Remote Similarity	0.6531	NPC469560
Remote Similarity	0.6519	NPC470545
Remote Similarity	0.6496	NPC200964
Remote Similarity	0.6475	NPC71140
Remote Similarity	0.6471	NPC470546
Remote Similarity	0.6467	NPC201244
Remote Similarity	0.6467	NPC477217
Remote Similarity	0.6466	NPC57051
Remote Similarity	0.6463	NPC122553
Remote Similarity	0.6444	NPC470544
Remote Similarity	0.6443	NPC471164
Remote Similarity	0.6439	NPC181390
Remote Similarity	0.6438	NPC113056
Remote Similarity	0.6438	NPC138293
Remote Similarity	0.6434	NPC471447
Remote Similarity	0.6434	NPC45033
Remote Similarity	0.6433	NPC84317
Remote Similarity	0.6429	NPC22746
Remote Similarity	0.6423	NPC226143
Remote Similarity	0.6423	NPC291962
Remote Similarity	0.6423	NPC177684
Remote Similarity	0.6419	NPC239762
Remote Similarity	0.6419	NPC163392
Remote Similarity	0.6412	NPC158854
Remote Similarity	0.64	NPC322598
Remote Similarity	0.6393	NPC473661
Remote Similarity	0.6382	NPC135121
Remote Similarity	0.6377	NPC258531
Remote Similarity	0.6377	NPC161956
Remote Similarity	0.6377	NPC316582
Remote Similarity	0.6377	NPC112373
Remote Similarity	0.637	NPC473573
Remote Similarity	0.637	NPC248283
Remote Similarity	0.6364	NPC469666
Remote Similarity	0.6364	NPC473322
Remote Similarity	0.6364	NPC111428
Remote Similarity	0.6357	NPC6975
Remote Similarity	0.6352	NPC154478
Remote Similarity	0.6351	NPC470884
Remote Similarity	0.6351	NPC92784
Remote Similarity	0.6351	NPC98424
Remote Similarity	0.6351	NPC476133
Remote Similarity	0.6351	NPC178662
Remote Similarity	0.6345	NPC207428
Remote Similarity	0.6345	NPC325479
Remote Similarity	0.6341	NPC246757
Remote Similarity	0.6341	NPC291070
Remote Similarity	0.634	NPC324445
Remote Similarity	0.634	NPC246412
Remote Similarity	0.6333	NPC161069
Remote Similarity	0.6331	NPC71684
Remote Similarity	0.6331	NPC257490
Remote Similarity	0.6329	NPC471649
Remote Similarity	0.6325	NPC475427
Remote Similarity	0.6319	NPC471651
Remote Similarity	0.6312	NPC222466
Remote Similarity	0.6311	NPC470926
Remote Similarity	0.6309	NPC268841
Remote Similarity	0.6309	NPC319645
Remote Similarity	0.6309	NPC46098
Remote Similarity	0.6309	NPC307357
Remote Similarity	0.6296	NPC246904
Remote Similarity	0.6289	NPC113946
Remote Similarity	0.6276	NPC255447
Remote Similarity	0.6275	NPC313850
Remote Similarity	0.6268	NPC101719
Remote Similarity	0.6268	NPC474847
Remote Similarity	0.6267	NPC263493
Remote Similarity	0.6267	NPC269398
Remote Similarity	0.6259	NPC474473
Remote Similarity	0.625	NPC165726
Remote Similarity	0.625	NPC213969
Remote Similarity	0.625	NPC209509
Remote Similarity	0.6233	NPC257390
Remote Similarity	0.6225	NPC139326
Remote Similarity	0.6218	NPC473329
Remote Similarity	0.6214	NPC202521
Remote Similarity	0.6209	NPC262077
Remote Similarity	0.6207	NPC200589
Remote Similarity	0.619	NPC233910
Remote Similarity	0.619	NPC245836
Remote Similarity	0.6184	NPC476978
Remote Similarity	0.6174	NPC471264
Remote Similarity	0.6174	NPC127741
Remote Similarity	0.6174	NPC471123
Remote Similarity	0.6174	NPC471265
Remote Similarity	0.6174	NPC68865
Remote Similarity	0.617	NPC84281
Remote Similarity	0.617	NPC213126
Remote Similarity	0.617	NPC169485
Remote Similarity	0.617	NPC317474
Remote Similarity	0.617	NPC291027
Remote Similarity	0.6169	NPC138775
Remote Similarity	0.6154	NPC100039
Remote Similarity	0.6144	NPC471680
Remote Similarity	0.6144	NPC5620
Remote Similarity	0.6143	NPC476990
Remote Similarity	0.6139	NPC117032
Remote Similarity	0.6133	NPC281104
Remote Similarity	0.6129	NPC105717
Remote Similarity	0.6125	NPC29285
Remote Similarity	0.6116	NPC69057
Remote Similarity	0.6107	NPC143516
Remote Similarity	0.6107	NPC300299
Remote Similarity	0.6098	NPC472106
Remote Similarity	0.6096	NPC69496
Remote Similarity	0.6084	NPC472118
Remote Similarity	0.6078	NPC52748
Remote Similarity	0.6076	NPC66936
Remote Similarity	0.6076	NPC473341
Remote Similarity	0.6074	NPC472120
Remote Similarity	0.6074	NPC472101
Remote Similarity	0.6069	NPC319766
Remote Similarity	0.6067	NPC43755
Remote Similarity	0.6063	NPC472258
Remote Similarity	0.6061	NPC473498
Remote Similarity	0.6061	NPC474804
Remote Similarity	0.6061	NPC130898
Remote Similarity	0.6061	NPC474973
Remote Similarity	0.6059	NPC475094
Remote Similarity	0.6058	NPC113099
Remote Similarity	0.6056	NPC268534
Remote Similarity	0.6056	NPC252878
Remote Similarity	0.6056	NPC39818
Remote Similarity	0.6054	NPC130309
Remote Similarity	0.605	NPC197581
Remote Similarity	0.605	NPC104070
Remote Similarity	0.6042	NPC472244
Remote Similarity	0.6042	NPC470343
Remote Similarity	0.6037	NPC189116
Remote Similarity	0.6032	NPC329430
Remote Similarity	0.6028	NPC279385
Remote Similarity	0.6028	NPC179605
Remote Similarity	0.6027	NPC150863
Remote Similarity	0.6027	NPC81092
Remote Similarity	0.6027	NPC103605
Remote Similarity	0.6026	NPC471820
Remote Similarity	0.6026	NPC471647
Remote Similarity	0.6026	NPC471646
Remote Similarity	0.6026	NPC471821
Remote Similarity	0.6026	NPC77992
Remote Similarity	0.6014	NPC246079
Remote Similarity	0.6014	NPC46427
Remote Similarity	0.6013	NPC197682
Remote Similarity	0.6013	NPC186284
Remote Similarity	0.6013	NPC22082
Remote Similarity	0.6	NPC239854
Remote Similarity	0.6	NPC291610
Remote Similarity	0.6	NPC65310
Remote Similarity	0.6	NPC271642
Remote Similarity	0.6	NPC329375
Remote Similarity	0.6	NPC473360
Remote Similarity	0.6	NPC228515
Remote Similarity	0.5988	NPC104345
Remote Similarity	0.5987	NPC283783
Remote Similarity	0.5987	NPC83214
Remote Similarity	0.5987	NPC238412
Remote Similarity	0.5987	NPC129666

Drug Structure

NPD3624 OpenBabel08211703112D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4282 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 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 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 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 -0.8660 1.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 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 -3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 2 0 0 0 0 2 4 2 0 0 0 0 2 16 1 0 0 0 0 3 17 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 24 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003065
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16061509
ChEBI
CAS Number

Drug Properties

Molecular Weight	329.21
ALogP	-1.2845
MLogP	3
XLogP	1.293
HDA	5
HBD	0
Rotatable Bonds	5
TPSA	36.02
RO5 Violation	0