NPASS drugs

Drug Information

Drug ID:	NPD3186
Drug Name:	CardioPET
Molecular Formula:	C18H33FO2
Canonical SMILES:	CCCCCCCCC(CCCC[C@@H]1C[C@H]1CC(=O)O)[18F]
Standard InCHI:	InChI=1S/C18H33FO2/c1-2-3-4-5-6-7-11-17(19)12-9-8-10-15-13-16(15)14-18(20)21/h15-17H,2-14H2,1H3,(H,20,21)/t15-,16+,17?/m1/s1/i19-1
Standard InCHIKey:	DDTRZLZETKPBPQ-YWWFHXEUSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3186

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	161
0.1-0.2	3420
0.2-0.3	13250
0.3-0.4	6777
0.4-0.5	5697
0.5-0.6	1357
0.6-0.7	179
0.7-0.8	43
0.8-0.85	1
0.85-0.9	3
0.9-0.95	2
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	0.9167	NPC324793
High Similarity	0.9167	NPC477878
High Similarity	0.8958	NPC21844
High Similarity	0.875	NPC314679
High Similarity	0.8542	NPC55023
Intermediate Similarity	0.8302	NPC72722
Intermediate Similarity	0.7917	NPC216630
Intermediate Similarity	0.7917	NPC248763
Intermediate Similarity	0.7917	NPC307783
Intermediate Similarity	0.7917	NPC171736
Intermediate Similarity	0.7917	NPC325452
Intermediate Similarity	0.7917	NPC209970
Intermediate Similarity	0.7917	NPC149184
Intermediate Similarity	0.7917	NPC196924
Intermediate Similarity	0.7755	NPC67462
Intermediate Similarity	0.76	NPC74845
Intermediate Similarity	0.75	NPC279026
Intermediate Similarity	0.75	NPC113928
Intermediate Similarity	0.75	NPC261080
Intermediate Similarity	0.75	NPC154186
Intermediate Similarity	0.75	NPC301696
Intermediate Similarity	0.75	NPC14227
Intermediate Similarity	0.75	NPC3531
Intermediate Similarity	0.75	NPC201844
Intermediate Similarity	0.75	NPC301585
Intermediate Similarity	0.7451	NPC8219
Intermediate Similarity	0.7308	NPC30195
Intermediate Similarity	0.7308	NPC12438
Intermediate Similarity	0.7255	NPC255837
Intermediate Similarity	0.7255	NPC19305
Intermediate Similarity	0.717	NPC324004
Intermediate Similarity	0.717	NPC328497
Intermediate Similarity	0.717	NPC249754
Intermediate Similarity	0.7167	NPC470363
Intermediate Similarity	0.7167	NPC469924
Intermediate Similarity	0.7143	NPC294085
Intermediate Similarity	0.7143	NPC118968
Intermediate Similarity	0.7143	NPC214610
Intermediate Similarity	0.7143	NPC183424
Intermediate Similarity	0.7097	NPC474552
Intermediate Similarity	0.7091	NPC305182
Intermediate Similarity	0.7083	NPC252843
Intermediate Similarity	0.7059	NPC71317
Intermediate Similarity	0.7059	NPC129972
Intermediate Similarity	0.7059	NPC301528
Intermediate Similarity	0.7037	NPC106872
Intermediate Similarity	0.7	NPC161097
Intermediate Similarity	0.7	NPC12156
Intermediate Similarity	0.7	NPC28598
Remote Similarity	0.6981	NPC308301
Remote Similarity	0.697	NPC474962
Remote Similarity	0.6939	NPC268826
Remote Similarity	0.6935	NPC125312
Remote Similarity	0.6935	NPC469923
Remote Similarity	0.6935	NPC174560
Remote Similarity	0.6923	NPC130459
Remote Similarity	0.6923	NPC478180
Remote Similarity	0.6923	NPC474221
Remote Similarity	0.6923	NPC317128
Remote Similarity	0.6897	NPC87394
Remote Similarity	0.6885	NPC475821
Remote Similarity	0.6875	NPC155263
Remote Similarity	0.6875	NPC19311
Remote Similarity	0.6875	NPC476330
Remote Similarity	0.6875	NPC230047
Remote Similarity	0.6866	NPC470268
Remote Similarity	0.6863	NPC163746
Remote Similarity	0.6863	NPC103286
Remote Similarity	0.6825	NPC235788
Remote Similarity	0.6786	NPC90904
Remote Similarity	0.6774	NPC469921
Remote Similarity	0.6769	NPC42060
Remote Similarity	0.6769	NPC241949
Remote Similarity	0.6731	NPC236579
Remote Similarity	0.6731	NPC203531
Remote Similarity	0.6719	NPC314103
Remote Similarity	0.6667	NPC314084
Remote Similarity	0.6667	NPC286842
Remote Similarity	0.6667	NPC156630
Remote Similarity	0.6667	NPC41542
Remote Similarity	0.6618	NPC477850
Remote Similarity	0.6615	NPC469791
Remote Similarity	0.6613	NPC472019
Remote Similarity	0.6613	NPC472020
Remote Similarity	0.6613	NPC226602
Remote Similarity	0.661	NPC319589
Remote Similarity	0.6607	NPC476469
Remote Similarity	0.6607	NPC26253
Remote Similarity	0.6607	NPC304162
Remote Similarity	0.66	NPC54980
Remote Similarity	0.66	NPC305660
Remote Similarity	0.66	NPC201622
Remote Similarity	0.66	NPC22903
Remote Similarity	0.6567	NPC82315
Remote Similarity	0.6567	NPC100917
Remote Similarity	0.6567	NPC319007
Remote Similarity	0.6567	NPC36616
Remote Similarity	0.6567	NPC31187
Remote Similarity	0.6567	NPC281203
Remote Similarity	0.6567	NPC469724
Remote Similarity	0.6567	NPC290445
Remote Similarity	0.6531	NPC134782
Remote Similarity	0.6515	NPC477931
Remote Similarity	0.6515	NPC268736
Remote Similarity	0.6508	NPC472021
Remote Similarity	0.6481	NPC287231
Remote Similarity	0.6481	NPC47363
Remote Similarity	0.6481	NPC469781
Remote Similarity	0.6479	NPC179858
Remote Similarity	0.6471	NPC221022
Remote Similarity	0.6471	NPC476734
Remote Similarity	0.6471	NPC469941
Remote Similarity	0.6471	NPC319671
Remote Similarity	0.6471	NPC252032
Remote Similarity	0.6471	NPC219536
Remote Similarity	0.6471	NPC31551
Remote Similarity	0.6462	NPC470325
Remote Similarity	0.6462	NPC234767
Remote Similarity	0.6462	NPC53642
Remote Similarity	0.6429	NPC131770
Remote Similarity	0.6429	NPC200618
Remote Similarity	0.6429	NPC13105
Remote Similarity	0.6418	NPC469925
Remote Similarity	0.6415	NPC18397
Remote Similarity	0.6389	NPC20466
Remote Similarity	0.6379	NPC470410
Remote Similarity	0.6379	NPC470412
Remote Similarity	0.6377	NPC477929
Remote Similarity	0.6377	NPC108131
Remote Similarity	0.6377	NPC91369
Remote Similarity	0.6364	NPC282440
Remote Similarity	0.6346	NPC149299
Remote Similarity	0.6346	NPC256163
Remote Similarity	0.6346	NPC250028
Remote Similarity	0.6346	NPC165533
Remote Similarity	0.6346	NPC40597
Remote Similarity	0.6333	NPC6095
Remote Similarity	0.6333	NPC53463
Remote Similarity	0.6333	NPC87564
Remote Similarity	0.6333	NPC23155
Remote Similarity	0.6333	NPC469937
Remote Similarity	0.6333	NPC25417
Remote Similarity	0.6333	NPC85813
Remote Similarity	0.6333	NPC88966
Remote Similarity	0.6333	NPC320588
Remote Similarity	0.6333	NPC290563
Remote Similarity	0.6333	NPC261831
Remote Similarity	0.6333	NPC32467
Remote Similarity	0.6333	NPC424
Remote Similarity	0.6333	NPC154245
Remote Similarity	0.6333	NPC281972
Remote Similarity	0.6324	NPC474954
Remote Similarity	0.6324	NPC476614
Remote Similarity	0.6324	NPC470956
Remote Similarity	0.6324	NPC53302
Remote Similarity	0.6286	NPC72343
Remote Similarity	0.6286	NPC478227
Remote Similarity	0.6286	NPC160817
Remote Similarity	0.6286	NPC469940
Remote Similarity	0.6275	NPC326532
Remote Similarity	0.6275	NPC73245
Remote Similarity	0.6269	NPC473899
Remote Similarity	0.625	NPC175342
Remote Similarity	0.625	NPC302188
Remote Similarity	0.6232	NPC64466
Remote Similarity	0.6232	NPC196197
Remote Similarity	0.6226	NPC53541
Remote Similarity	0.6216	NPC321690
Remote Similarity	0.6212	NPC128608
Remote Similarity	0.6197	NPC473699
Remote Similarity	0.6197	NPC51249
Remote Similarity	0.6197	NPC36310
Remote Similarity	0.6197	NPC474100
Remote Similarity	0.6197	NPC475232
Remote Similarity	0.6197	NPC473775
Remote Similarity	0.6197	NPC475260
Remote Similarity	0.619	NPC329819
Remote Similarity	0.6176	NPC476626
Remote Similarity	0.6176	NPC472875
Remote Similarity	0.6167	NPC139029
Remote Similarity	0.6167	NPC36061
Remote Similarity	0.6167	NPC1813
Remote Similarity	0.6167	NPC70387
Remote Similarity	0.6167	NPC321062
Remote Similarity	0.6167	NPC294548
Remote Similarity	0.6154	NPC80234
Remote Similarity	0.6154	NPC469922
Remote Similarity	0.6154	NPC223249
Remote Similarity	0.614	NPC180534
Remote Similarity	0.6133	NPC158846
Remote Similarity	0.6129	NPC477201
Remote Similarity	0.6129	NPC18951
Remote Similarity	0.6119	NPC61473
Remote Similarity	0.6119	NPC306805
Remote Similarity	0.6119	NPC215987
Remote Similarity	0.6111	NPC477930
Remote Similarity	0.6111	NPC255168
Remote Similarity	0.6111	NPC18819
Remote Similarity	0.6111	NPC289686
Remote Similarity	0.6111	NPC280026

Drug Structure

NPD3186 OpenBabel08211702562D 22 22 0 0 1 0 0 0 0 0999 V2000 3.5981 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 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 1.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8660 -3.5000 0.0000 C 0 0 3 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 1.0000 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 10 1 1 0 0 0 15 16 1 0 0 0 0 16 14 1 6 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 M ISO 1 19 18 M END $$$$

External Identifiers

TTD	DIB016234
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	300.25
ALogP	-2.8986
MLogP	3.11
XLogP	7.335
HDA	2
HBD	1
Rotatable Bonds	17
TPSA	37.3
RO5 Violation	2