NPASS drugs

Drug Information

Drug ID:	NPD1348
Drug Name:	Aspartame
Molecular Formula:	C14H18N2O5
Canonical SMILES:	COC(=O)[C@@H](N=C([C@H](CC(=O)O)N)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
Standard InCHIKey:	IAOZJIPTCAWIRG-QWRGUYRKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD1348

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	68
0.1-0.2	407
0.2-0.3	1942
0.3-0.4	9343
0.4-0.5	15641
0.5-0.6	2840
0.6-0.7	506
0.7-0.8	123
0.8-0.85	10
0.85-0.9	7
0.9-0.95	1
0.95-1	2

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	1.0	NPC197470
High Similarity	0.9626	NPC329011
High Similarity	0.9009	NPC474584
High Similarity	0.8981	NPC327481
High Similarity	0.8879	NPC164859
High Similarity	0.8829	NPC319579
High Similarity	0.8598	NPC12730
High Similarity	0.8547	NPC314992
High Similarity	0.8534	NPC2265
High Similarity	0.85	NPC35996
Intermediate Similarity	0.8462	NPC169328
Intermediate Similarity	0.8411	NPC122493
Intermediate Similarity	0.8411	NPC10781
Intermediate Similarity	0.8411	NPC293628
Intermediate Similarity	0.839	NPC310467
Intermediate Similarity	0.8241	NPC324569
Intermediate Similarity	0.8214	NPC67043
Intermediate Similarity	0.8211	NPC47667
Intermediate Similarity	0.8083	NPC237420
Intermediate Similarity	0.8	NPC477937
Intermediate Similarity	0.7951	NPC80150
Intermediate Similarity	0.7951	NPC190663
Intermediate Similarity	0.792	NPC4974
Intermediate Similarity	0.7823	NPC160493
Intermediate Similarity	0.7805	NPC478014
Intermediate Similarity	0.7805	NPC478016
Intermediate Similarity	0.7805	NPC478015
Intermediate Similarity	0.768	NPC27581
Intermediate Similarity	0.7679	NPC322598
Intermediate Similarity	0.7674	NPC325651
Intermediate Similarity	0.7664	NPC325441
Intermediate Similarity	0.7661	NPC45777
Intermediate Similarity	0.7661	NPC477061
Intermediate Similarity	0.7658	NPC25565
Intermediate Similarity	0.7652	NPC224610
Intermediate Similarity	0.7652	NPC88267
Intermediate Similarity	0.7652	NPC113326
Intermediate Similarity	0.7652	NPC314835
Intermediate Similarity	0.7652	NPC194390
Intermediate Similarity	0.7589	NPC475439
Intermediate Similarity	0.7589	NPC473501
Intermediate Similarity	0.7583	NPC273814
Intermediate Similarity	0.7568	NPC303045
Intermediate Similarity	0.7568	NPC161972
Intermediate Similarity	0.7565	NPC471317
Intermediate Similarity	0.7557	NPC246913
Intermediate Similarity	0.7523	NPC258627
Intermediate Similarity	0.7521	NPC276949
Intermediate Similarity	0.7521	NPC35850
Intermediate Similarity	0.7519	NPC210950
Intermediate Similarity	0.7519	NPC199738
Intermediate Similarity	0.7462	NPC296712
Intermediate Similarity	0.746	NPC71684
Intermediate Similarity	0.7459	NPC33742
Intermediate Similarity	0.7455	NPC226438
Intermediate Similarity	0.744	NPC319950
Intermediate Similarity	0.7426	NPC263493
Intermediate Similarity	0.7426	NPC269398
Intermediate Similarity	0.7424	NPC326966
Intermediate Similarity	0.7407	NPC287358
Intermediate Similarity	0.7407	NPC132636
Intermediate Similarity	0.7387	NPC323164
Intermediate Similarity	0.7372	NPC139326
Intermediate Similarity	0.7364	NPC101719
Intermediate Similarity	0.7338	NPC314114
Intermediate Similarity	0.7333	NPC471264
Intermediate Similarity	0.7333	NPC471265
Intermediate Similarity	0.7297	NPC245259
Intermediate Similarity	0.7287	NPC222466
Intermediate Similarity	0.7281	NPC311242
Intermediate Similarity	0.728	NPC470545
Intermediate Similarity	0.728	NPC254088
Intermediate Similarity	0.7279	NPC92784
Intermediate Similarity	0.7279	NPC98424
Intermediate Similarity	0.7279	NPC476133
Intermediate Similarity	0.7279	NPC178662
Intermediate Similarity	0.7279	NPC470884
Intermediate Similarity	0.7266	NPC142577
Intermediate Similarity	0.7266	NPC209509
Intermediate Similarity	0.7257	NPC58674
Intermediate Similarity	0.7244	NPC476183
Intermediate Similarity	0.7222	NPC470546
Intermediate Similarity	0.72	NPC470544
Intermediate Similarity	0.72	NPC106551
Intermediate Similarity	0.72	NPC188867
Intermediate Similarity	0.72	NPC281686
Intermediate Similarity	0.7197	NPC111428
Intermediate Similarity	0.7188	NPC476184
Intermediate Similarity	0.7188	NPC476281
Intermediate Similarity	0.7143	NPC322878
Intermediate Similarity	0.7143	NPC476198
Intermediate Similarity	0.7143	NPC315266
Intermediate Similarity	0.7143	NPC478147
Intermediate Similarity	0.7122	NPC316202
Intermediate Similarity	0.7122	NPC161069
Intermediate Similarity	0.7122	NPC91953
Intermediate Similarity	0.7122	NPC197682
Intermediate Similarity	0.7122	NPC57976
Intermediate Similarity	0.7121	NPC476353
Intermediate Similarity	0.712	NPC188010
Intermediate Similarity	0.712	NPC235421
Intermediate Similarity	0.7119	NPC202613
Intermediate Similarity	0.7117	NPC470877
Intermediate Similarity	0.7113	NPC105717
Intermediate Similarity	0.7111	NPC244866
Intermediate Similarity	0.7111	NPC470392
Intermediate Similarity	0.7109	NPC200964
Intermediate Similarity	0.7091	NPC471638
Intermediate Similarity	0.7083	NPC300443
Intermediate Similarity	0.708	NPC68865
Intermediate Similarity	0.708	NPC6570
Intermediate Similarity	0.708	NPC43755
Intermediate Similarity	0.7077	NPC474082
Intermediate Similarity	0.7077	NPC476278
Intermediate Similarity	0.7077	NPC6975
Intermediate Similarity	0.7077	NPC175726
Intermediate Similarity	0.7071	NPC52748
Intermediate Similarity	0.7071	NPC476978
Intermediate Similarity	0.7068	NPC311753
Intermediate Similarity	0.7063	NPC14672
Intermediate Similarity	0.7063	NPC285926
Intermediate Similarity	0.7063	NPC315276
Intermediate Similarity	0.7063	NPC2501
Intermediate Similarity	0.7054	NPC78041
Intermediate Similarity	0.7054	NPC326079
Intermediate Similarity	0.7054	NPC121872
Intermediate Similarity	0.7054	NPC141139
Intermediate Similarity	0.7054	NPC471307
Intermediate Similarity	0.7054	NPC316108
Intermediate Similarity	0.7054	NPC159178
Intermediate Similarity	0.7054	NPC74936
Intermediate Similarity	0.7054	NPC209764
Intermediate Similarity	0.705	NPC197921
Intermediate Similarity	0.705	NPC168113
Intermediate Similarity	0.7037	NPC45191
Intermediate Similarity	0.7031	NPC239697
Intermediate Similarity	0.7023	NPC476241
Intermediate Similarity	0.7023	NPC476260
Intermediate Similarity	0.7021	NPC314287
Intermediate Similarity	0.7021	NPC5620
Intermediate Similarity	0.7	NPC176226
Intermediate Similarity	0.7	NPC469360
Intermediate Similarity	0.7	NPC474862
Remote Similarity	0.6992	NPC58827
Remote Similarity	0.6992	NPC72473
Remote Similarity	0.6992	NPC313981
Remote Similarity	0.6992	NPC307437
Remote Similarity	0.6985	NPC88667
Remote Similarity	0.6978	NPC268841
Remote Similarity	0.6978	NPC163392
Remote Similarity	0.6978	NPC239762
Remote Similarity	0.6978	NPC48202
Remote Similarity	0.6978	NPC476259
Remote Similarity	0.6978	NPC46098
Remote Similarity	0.6978	NPC307357
Remote Similarity	0.697	NPC476125
Remote Similarity	0.697	NPC474847
Remote Similarity	0.697	NPC476179
Remote Similarity	0.6959	NPC297145
Remote Similarity	0.6959	NPC197743
Remote Similarity	0.6957	NPC127741
Remote Similarity	0.6953	NPC317784
Remote Similarity	0.6953	NPC142638
Remote Similarity	0.695	NPC314388
Remote Similarity	0.695	NPC315283
Remote Similarity	0.6942	NPC191215
Remote Similarity	0.6942	NPC274089
Remote Similarity	0.694	NPC473322
Remote Similarity	0.6934	NPC248283
Remote Similarity	0.6929	NPC469427
Remote Similarity	0.6929	NPC469426
Remote Similarity	0.6923	NPC202521
Remote Similarity	0.6923	NPC138775
Remote Similarity	0.6918	NPC286551
Remote Similarity	0.6918	NPC473341
Remote Similarity	0.6918	NPC122590
Remote Similarity	0.6916	NPC127343
Remote Similarity	0.6912	NPC246079
Remote Similarity	0.6905	NPC471318
Remote Similarity	0.6903	NPC172128
Remote Similarity	0.6901	NPC316008
Remote Similarity	0.6901	NPC313867
Remote Similarity	0.6899	NPC283760
Remote Similarity	0.6897	NPC3371
Remote Similarity	0.6897	NPC7817
Remote Similarity	0.6897	NPC475168
Remote Similarity	0.6894	NPC22746
Remote Similarity	0.6891	NPC318154
Remote Similarity	0.6881	NPC44830
Remote Similarity	0.6879	NPC468984
Remote Similarity	0.6875	NPC471820
Remote Similarity	0.6875	NPC471821
Remote Similarity	0.687	NPC246757
Remote Similarity	0.687	NPC291070
Remote Similarity	0.687	NPC471309
Remote Similarity	0.6866	NPC319766
Remote Similarity	0.6853	NPC314358
Remote Similarity	0.6846	NPC476990
Remote Similarity	0.6838	NPC255447
Remote Similarity	0.6828	NPC129666

Drug Structure

NPD1348 OpenBabel08211700192D 25 25 0 0 1 0 0 0 0 0999 V2000 -3.4641 -2.0000 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 1.7321 0.0000 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 0.8660 -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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 -2.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 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 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 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 9 2 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 10 8 1 1 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 7 1 1 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 3 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB00168
ChEMBL	CHEMBL171679
IUPHAR/BPS
PharmaGKB	PA448493
KEGG Drug	D02381
PubChem CID
ChEBI	2877
CAS Number	22839-47-0

Drug Properties

Molecular Weight	294.12
ALogP	-1.2771
MLogP	2.23
XLogP	1.923
HDA	7
HBD	3
Rotatable Bonds	12
TPSA	122.21
RO5 Violation	0