NPASS drugs

Drug Information

Drug ID:	NPD1711
Drug Name:	ABIO-08-01
Molecular Formula:	C15H19NO2
Canonical SMILES:	CN1O[C@@H]2[C@H]([C@H]1Cc1ccccc1)C(=O)CCC2
Standard InCHI:	InChI=1S/C15H19NO2/c1-16-12(10-11-6-3-2-4-7-11)15-13(17)8-5-9-14(15)18-16/h2-4,6-7,12,14-15H,5,8-10H2,1H3/t12-,14+,15-/m1/s1
Standard InCHIKey:	ALQXIMVNPRVWQA-VHDGCEQUSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1711

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	91
0.1-0.2	621
0.2-0.3	1827
0.3-0.4	6815
0.4-0.5	16088
0.5-0.6	5016
0.6-0.7	398
0.7-0.8	34
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	0.7603	NPC188010
Intermediate Similarity	0.76	NPC291027
Intermediate Similarity	0.76	NPC169485
Intermediate Similarity	0.76	NPC84281
Intermediate Similarity	0.76	NPC317474
Intermediate Similarity	0.76	NPC213126
Intermediate Similarity	0.7339	NPC231591
Intermediate Similarity	0.7313	NPC475318
Intermediate Similarity	0.7313	NPC118099
Intermediate Similarity	0.7313	NPC474811
Intermediate Similarity	0.7313	NPC293377
Intermediate Similarity	0.7313	NPC474787
Intermediate Similarity	0.7313	NPC474855
Intermediate Similarity	0.7313	NPC476102
Intermediate Similarity	0.7313	NPC49577
Intermediate Similarity	0.7313	NPC151706
Intermediate Similarity	0.7313	NPC9687
Intermediate Similarity	0.7313	NPC90194
Intermediate Similarity	0.7313	NPC273907
Intermediate Similarity	0.7313	NPC79465
Intermediate Similarity	0.7313	NPC76785
Intermediate Similarity	0.7313	NPC475598
Intermediate Similarity	0.7313	NPC260045
Intermediate Similarity	0.7281	NPC322598
Intermediate Similarity	0.7197	NPC69496
Intermediate Similarity	0.7077	NPC285394
Intermediate Similarity	0.7059	NPC167336
Intermediate Similarity	0.7054	NPC187725
Intermediate Similarity	0.7054	NPC141607
Intermediate Similarity	0.7037	NPC245836
Intermediate Similarity	0.7037	NPC233910
Intermediate Similarity	0.7	NPC475905
Intermediate Similarity	0.7	NPC193640
Intermediate Similarity	0.7	NPC25385
Remote Similarity	0.6992	NPC116057
Remote Similarity	0.6992	NPC81092
Remote Similarity	0.6992	NPC103605
Remote Similarity	0.696	NPC472164
Remote Similarity	0.6957	NPC281104
Remote Similarity	0.6923	NPC26285
Remote Similarity	0.6899	NPC478016
Remote Similarity	0.6899	NPC478014
Remote Similarity	0.6899	NPC478015
Remote Similarity	0.6899	NPC80150
Remote Similarity	0.6894	NPC474847
Remote Similarity	0.6891	NPC471317
Remote Similarity	0.687	NPC35996
Remote Similarity	0.687	NPC206764
Remote Similarity	0.6864	NPC158623
Remote Similarity	0.6842	NPC65310
Remote Similarity	0.6829	NPC158854
Remote Similarity	0.6807	NPC474112
Remote Similarity	0.678	NPC12730
Remote Similarity	0.678	NPC476042
Remote Similarity	0.6777	NPC476198
Remote Similarity	0.6777	NPC67043
Remote Similarity	0.6767	NPC47667
Remote Similarity	0.6765	NPC183722
Remote Similarity	0.6763	NPC208725
Remote Similarity	0.6744	NPC310467
Remote Similarity	0.6742	NPC175726
Remote Similarity	0.6742	NPC474082
Remote Similarity	0.6739	NPC248283
Remote Similarity	0.6721	NPC474111
Remote Similarity	0.6721	NPC329705
Remote Similarity	0.6694	NPC292758
Remote Similarity	0.6694	NPC65855
Remote Similarity	0.669	NPC251439
Remote Similarity	0.6689	NPC68967
Remote Similarity	0.6667	NPC169328
Remote Similarity	0.6667	NPC475978
Remote Similarity	0.6667	NPC89923
Remote Similarity	0.6667	NPC29285
Remote Similarity	0.6667	NPC474820
Remote Similarity	0.6667	NPC152850
Remote Similarity	0.6667	NPC239990
Remote Similarity	0.6667	NPC71933
Remote Similarity	0.6667	NPC105114
Remote Similarity	0.6643	NPC475128
Remote Similarity	0.6642	NPC472165
Remote Similarity	0.6641	NPC190663
Remote Similarity	0.6639	NPC473418
Remote Similarity	0.662	NPC263493
Remote Similarity	0.662	NPC269398
Remote Similarity	0.6618	NPC472413
Remote Similarity	0.6615	NPC314992
Remote Similarity	0.661	NPC324569
Remote Similarity	0.661	NPC122493
Remote Similarity	0.661	NPC10781
Remote Similarity	0.661	NPC293628
Remote Similarity	0.6597	NPC209509
Remote Similarity	0.6593	NPC136453
Remote Similarity	0.6589	NPC2265
Remote Similarity	0.6587	NPC269340
Remote Similarity	0.6583	NPC94487
Remote Similarity	0.6583	NPC228400
Remote Similarity	0.6583	NPC214200
Remote Similarity	0.6573	NPC161069
Remote Similarity	0.6562	NPC33742
Remote Similarity	0.6557	NPC19136
Remote Similarity	0.6557	NPC194390
Remote Similarity	0.6557	NPC224610
Remote Similarity	0.6557	NPC88267
Remote Similarity	0.6557	NPC113326
Remote Similarity	0.6555	NPC271475
Remote Similarity	0.6555	NPC317280
Remote Similarity	0.6555	NPC329387
Remote Similarity	0.6547	NPC287401
Remote Similarity	0.6544	NPC305717
Remote Similarity	0.6541	NPC160493
Remote Similarity	0.6538	NPC61651
Remote Similarity	0.6532	NPC470007
Remote Similarity	0.6528	NPC471516
Remote Similarity	0.6522	NPC84288
Remote Similarity	0.6522	NPC157311
Remote Similarity	0.6519	NPC472414
Remote Similarity	0.6515	NPC477061
Remote Similarity	0.6515	NPC45777
Remote Similarity	0.6514	NPC477703
Remote Similarity	0.6512	NPC197470
Remote Similarity	0.6508	NPC319579
Remote Similarity	0.6507	NPC260194
Remote Similarity	0.6504	NPC474307
Remote Similarity	0.6496	NPC291070
Remote Similarity	0.6496	NPC246757
Remote Similarity	0.6496	NPC473322
Remote Similarity	0.6494	NPC176983
Remote Similarity	0.6494	NPC286871
Remote Similarity	0.6493	NPC472415
Remote Similarity	0.6493	NPC6975
Remote Similarity	0.6484	NPC276949
Remote Similarity	0.6484	NPC35850
Remote Similarity	0.6475	NPC8761
Remote Similarity	0.6475	NPC42423
Remote Similarity	0.6475	NPC164859
Remote Similarity	0.6475	NPC202613
Remote Similarity	0.6475	NPC44805
Remote Similarity	0.6471	NPC133817
Remote Similarity	0.6471	NPC476443
Remote Similarity	0.6463	NPC473541
Remote Similarity	0.6462	NPC14672
Remote Similarity	0.6462	NPC315276
Remote Similarity	0.6462	NPC285926
Remote Similarity	0.6458	NPC57976
Remote Similarity	0.6457	NPC329011
Remote Similarity	0.6455	NPC231986
Remote Similarity	0.6454	NPC279045
Remote Similarity	0.6454	NPC113325
Remote Similarity	0.6452	NPC327481
Remote Similarity	0.6441	NPC58674
Remote Similarity	0.6441	NPC303045
Remote Similarity	0.6441	NPC161972
Remote Similarity	0.6438	NPC297322
Remote Similarity	0.6429	NPC328070
Remote Similarity	0.6429	NPC143457
Remote Similarity	0.6423	NPC319766
Remote Similarity	0.6422	NPC272260
Remote Similarity	0.6419	NPC94602
Remote Similarity	0.6418	NPC252878
Remote Similarity	0.6417	NPC145052
Remote Similarity	0.6415	NPC96901
Remote Similarity	0.6412	NPC470545
Remote Similarity	0.6408	NPC471264
Remote Similarity	0.6408	NPC175870
Remote Similarity	0.6408	NPC471265
Remote Similarity	0.6408	NPC109580
Remote Similarity	0.6406	NPC474584
Remote Similarity	0.6406	NPC469547
Remote Similarity	0.6403	NPC255447
Remote Similarity	0.6397	NPC477248
Remote Similarity	0.6397	NPC477249
Remote Similarity	0.6395	NPC138775
Remote Similarity	0.6391	NPC200964
Remote Similarity	0.6389	NPC9796
Remote Similarity	0.6385	NPC101139
Remote Similarity	0.6385	NPC62138
Remote Similarity	0.6383	NPC228511
Remote Similarity	0.6377	NPC71271
Remote Similarity	0.6372	NPC475710
Remote Similarity	0.6371	NPC471186
Remote Similarity	0.637	NPC46427
Remote Similarity	0.6364	NPC178662
Remote Similarity	0.6364	NPC473052
Remote Similarity	0.6364	NPC98424
Remote Similarity	0.6364	NPC470884
Remote Similarity	0.6364	NPC54647
Remote Similarity	0.6364	NPC470546
Remote Similarity	0.6364	NPC237420
Remote Similarity	0.6364	NPC473055
Remote Similarity	0.6364	NPC476133
Remote Similarity	0.6364	NPC92784
Remote Similarity	0.6357	NPC246913
Remote Similarity	0.6356	NPC71140
Remote Similarity	0.6356	NPC474974
Remote Similarity	0.6349	NPC475282
Remote Similarity	0.6348	NPC477693
Remote Similarity	0.6348	NPC477704
Remote Similarity	0.6343	NPC202521
Remote Similarity	0.6336	NPC470544
Remote Similarity	0.6333	NPC226041

Drug Structure

External Identifiers

TTD	DIB011209
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	245.14
ALogP	-1.0267
MLogP	2.78
XLogP	3.333
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	29.54
RO5 Violation	0