NPASS drugs

Drug Information

Drug ID:	NPD9298
Drug Name:
Molecular Formula:	C7H8O3
Canonical SMILES:	[O-]C(=O)C1CCC(=O)C1=C
Standard InCHI:	InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/p-1
Standard InCHIKey:	ILFPCMXTASDZKM-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9298

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	108
0.1-0.2	3517
0.2-0.3	13687
0.3-0.4	8060
0.4-0.5	4613
0.5-0.6	867
0.6-0.7	38
0.7-0.8	0
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
Remote Similarity	0.6825	NPC472328
Remote Similarity	0.6721	NPC473936
Remote Similarity	0.6618	NPC476629
Remote Similarity	0.6567	NPC154728
Remote Similarity	0.6567	NPC126899
Remote Similarity	0.6567	NPC304665
Remote Similarity	0.6515	NPC470325
Remote Similarity	0.6515	NPC53642
Remote Similarity	0.6471	NPC60120
Remote Similarity	0.6351	NPC208223
Remote Similarity	0.6333	NPC216407
Remote Similarity	0.625	NPC472813
Remote Similarity	0.6197	NPC18543
Remote Similarity	0.6164	NPC48641
Remote Similarity	0.6164	NPC143979
Remote Similarity	0.6164	NPC320537
Remote Similarity	0.6154	NPC173609
Remote Similarity	0.6133	NPC74685
Remote Similarity	0.6133	NPC475932
Remote Similarity	0.6119	NPC474658
Remote Similarity	0.6119	NPC322457
Remote Similarity	0.6111	NPC163003
Remote Similarity	0.6104	NPC73052
Remote Similarity	0.6104	NPC293418
Remote Similarity	0.6104	NPC290508
Remote Similarity	0.6098	NPC315911
Remote Similarity	0.6081	NPC193351
Remote Similarity	0.6081	NPC226669
Remote Similarity	0.6081	NPC138408
Remote Similarity	0.6081	NPC155587
Remote Similarity	0.6056	NPC67608
Remote Similarity	0.6056	NPC5714
Remote Similarity	0.6032	NPC46151
Remote Similarity	0.6027	NPC269206
Remote Similarity	0.6027	NPC295633
Remote Similarity	0.6027	NPC472956
Remote Similarity	0.6027	NPC58956
Remote Similarity	0.6026	NPC275507
Remote Similarity	0.5974	NPC178277
Remote Similarity	0.5972	NPC318766
Remote Similarity	0.597	NPC475795
Remote Similarity	0.5946	NPC117746
Remote Similarity	0.5946	NPC294434
Remote Similarity	0.5946	NPC140287
Remote Similarity	0.5946	NPC476355
Remote Similarity	0.5946	NPC15499
Remote Similarity	0.5946	NPC259599
Remote Similarity	0.5921	NPC472014
Remote Similarity	0.5921	NPC65603
Remote Similarity	0.5921	NPC57744
Remote Similarity	0.5915	NPC470256
Remote Similarity	0.5915	NPC476614
Remote Similarity	0.5909	NPC329550
Remote Similarity	0.5897	NPC6823
Remote Similarity	0.5897	NPC223904
Remote Similarity	0.5893	NPC190649
Remote Similarity	0.589	NPC29328
Remote Similarity	0.5875	NPC65350
Remote Similarity	0.5875	NPC54468
Remote Similarity	0.5873	NPC319589
Remote Similarity	0.5867	NPC244166
Remote Similarity	0.5857	NPC18252
Remote Similarity	0.5844	NPC474056
Remote Similarity	0.5844	NPC472960
Remote Similarity	0.5844	NPC128276
Remote Similarity	0.5833	NPC144511
Remote Similarity	0.5833	NPC473603
Remote Similarity	0.5833	NPC296522
Remote Similarity	0.5833	NPC476059
Remote Similarity	0.5823	NPC471325
Remote Similarity	0.5823	NPC35089
Remote Similarity	0.5823	NPC10276
Remote Similarity	0.5806	NPC471751
Remote Similarity	0.5806	NPC170167
Remote Similarity	0.5802	NPC238197
Remote Similarity	0.5797	NPC473902
Remote Similarity	0.5789	NPC123360
Remote Similarity	0.5789	NPC472959
Remote Similarity	0.5789	NPC472967
Remote Similarity	0.5789	NPC266159
Remote Similarity	0.5789	NPC235906
Remote Similarity	0.5775	NPC469868
Remote Similarity	0.5775	NPC194871
Remote Similarity	0.5775	NPC475523
Remote Similarity	0.5769	NPC472965
Remote Similarity	0.5769	NPC63649
Remote Similarity	0.5769	NPC182550
Remote Similarity	0.5769	NPC264227
Remote Similarity	0.5769	NPC270126
Remote Similarity	0.5769	NPC164308
Remote Similarity	0.5769	NPC19841
Remote Similarity	0.5753	NPC472955
Remote Similarity	0.5735	NPC97322
Remote Similarity	0.5733	NPC469641
Remote Similarity	0.5733	NPC469643
Remote Similarity	0.5732	NPC142649
Remote Similarity	0.5714	NPC476794
Remote Similarity	0.5714	NPC141789
Remote Similarity	0.5714	NPC7563
Remote Similarity	0.5714	NPC116177
Remote Similarity	0.5714	NPC97516
Remote Similarity	0.5714	NPC195785
Remote Similarity	0.5714	NPC15975
Remote Similarity	0.5714	NPC320630
Remote Similarity	0.5714	NPC470240
Remote Similarity	0.5714	NPC470688
Remote Similarity	0.5714	NPC471035
Remote Similarity	0.5714	NPC171204
Remote Similarity	0.5714	NPC41780
Remote Similarity	0.5714	NPC187568
Remote Similarity	0.5714	NPC212661
Remote Similarity	0.5714	NPC476028
Remote Similarity	0.5714	NPC190718
Remote Similarity	0.5714	NPC474141
Remote Similarity	0.5714	NPC53581
Remote Similarity	0.5714	NPC103987
Remote Similarity	0.5696	NPC51507
Remote Similarity	0.5696	NPC74673
Remote Similarity	0.5696	NPC302426
Remote Similarity	0.5696	NPC69271
Remote Similarity	0.5679	NPC39588
Remote Similarity	0.5676	NPC288667
Remote Similarity	0.5663	NPC309757
Remote Similarity	0.5663	NPC238593
Remote Similarity	0.5663	NPC38576
Remote Similarity	0.5663	NPC279859
Remote Similarity	0.5663	NPC236692
Remote Similarity	0.5658	NPC216791
Remote Similarity	0.5652	NPC32285
Remote Similarity	0.5645	NPC244452
Remote Similarity	0.5641	NPC471465
Remote Similarity	0.5641	NPC267231
Remote Similarity	0.5641	NPC93763
Remote Similarity	0.5641	NPC196653
Remote Similarity	0.5641	NPC108816
Remote Similarity	0.5634	NPC166791
Remote Similarity	0.5634	NPC322035
Remote Similarity	0.5634	NPC100719
Remote Similarity	0.5634	NPC197089
Remote Similarity	0.5625	NPC47635
Remote Similarity	0.5625	NPC281949
Remote Similarity	0.5625	NPC25684
Remote Similarity	0.5625	NPC42470
Remote Similarity	0.5625	NPC301477
Remote Similarity	0.5616	NPC88877
Remote Similarity	0.5616	NPC476591
Remote Similarity	0.5616	NPC199557
Remote Similarity	0.5614	NPC169098
Remote Similarity	0.561	NPC475796
Remote Similarity	0.561	NPC320801
Remote Similarity	0.561	NPC149869
Remote Similarity	0.5606	NPC193695
Remote Similarity	0.56	NPC321017

Drug Structure

External Identifiers

TTD	DNAP001670
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23667260
ChEBI
CAS Number

Drug Properties

Molecular Weight	139.04
ALogP	-0.5238
MLogP	1.9
XLogP	-0.856
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	57.2
RO5 Violation	0