NPASS drugs

Drug Information

Drug ID:	NPD9509
Drug Name:
Molecular Formula:	C8H9NO3
Canonical SMILES:	COC(=O)c1ccc(c(c1)N)O
Standard InCHI:	InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3
Standard InCHIKey:	VNQABZCSYCTZMS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9509

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	163
0.1-0.2	1226
0.2-0.3	4100
0.3-0.4	8332
0.4-0.5	4022
0.5-0.6	11031
0.6-0.7	1951
0.7-0.8	60
0.8-0.85	4
0.85-0.9	0
0.9-0.95	1
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	0.9353	NPC314252
Intermediate Similarity	0.8425	NPC181526
Intermediate Similarity	0.811	NPC315631
Intermediate Similarity	0.8069	NPC313466
Intermediate Similarity	0.8041	NPC316574
Intermediate Similarity	0.7914	NPC229353
Intermediate Similarity	0.78	NPC43218
Intermediate Similarity	0.7798	NPC98416
Intermediate Similarity	0.777	NPC131192
Intermediate Similarity	0.7727	NPC323798
Intermediate Similarity	0.7692	NPC315829
Intermediate Similarity	0.766	NPC27633
Intermediate Similarity	0.766	NPC94298
Intermediate Similarity	0.7647	NPC314113
Intermediate Similarity	0.7633	NPC474815
Intermediate Similarity	0.7627	NPC108847
Intermediate Similarity	0.7595	NPC241392
Intermediate Similarity	0.7586	NPC226794
Intermediate Similarity	0.7483	NPC61779
Intermediate Similarity	0.7471	NPC9475
Intermediate Similarity	0.7405	NPC17760
Intermediate Similarity	0.7397	NPC67300
Intermediate Similarity	0.7383	NPC122235
Intermediate Similarity	0.7372	NPC301702
Intermediate Similarity	0.7365	NPC314861
Intermediate Similarity	0.7324	NPC160179
Intermediate Similarity	0.7314	NPC132751
Intermediate Similarity	0.731	NPC150323
Intermediate Similarity	0.731	NPC130931
Intermediate Similarity	0.7297	NPC184219
Intermediate Similarity	0.7279	NPC291189
Intermediate Similarity	0.7279	NPC69403
Intermediate Similarity	0.7248	NPC49938
Intermediate Similarity	0.7229	NPC231862
Intermediate Similarity	0.7207	NPC70340
Intermediate Similarity	0.7203	NPC222982
Intermediate Similarity	0.7203	NPC220540
Intermediate Similarity	0.72	NPC95309
Intermediate Similarity	0.72	NPC204579
Intermediate Similarity	0.72	NPC110211
Intermediate Similarity	0.7181	NPC221798
Intermediate Similarity	0.7175	NPC288854
Intermediate Similarity	0.7152	NPC158654
Intermediate Similarity	0.7122	NPC29883
Intermediate Similarity	0.7105	NPC2596
Intermediate Similarity	0.7105	NPC473744
Intermediate Similarity	0.7097	NPC173295
Intermediate Similarity	0.7093	NPC73280
Intermediate Similarity	0.7086	NPC475236
Intermediate Similarity	0.7083	NPC57105
Intermediate Similarity	0.7076	NPC471778
Intermediate Similarity	0.707	NPC319645
Intermediate Similarity	0.7067	NPC205946
Intermediate Similarity	0.7059	NPC226855
Intermediate Similarity	0.7059	NPC194979
Intermediate Similarity	0.705	NPC184658
Intermediate Similarity	0.7045	NPC472163
Intermediate Similarity	0.7034	NPC188867
Intermediate Similarity	0.7034	NPC106551
Intermediate Similarity	0.7034	NPC281686
Intermediate Similarity	0.7032	NPC253476
Intermediate Similarity	0.7014	NPC81808
Intermediate Similarity	0.7013	NPC307732
Intermediate Similarity	0.7013	NPC42292
Intermediate Similarity	0.7006	NPC159722
Remote Similarity	0.6982	NPC199737
Remote Similarity	0.6982	NPC475983
Remote Similarity	0.6968	NPC473777
Remote Similarity	0.6962	NPC238412
Remote Similarity	0.6943	NPC122542
Remote Similarity	0.6939	NPC474890
Remote Similarity	0.6939	NPC161943
Remote Similarity	0.6939	NPC273282
Remote Similarity	0.6928	NPC121104
Remote Similarity	0.6923	NPC302844
Remote Similarity	0.6918	NPC128825
Remote Similarity	0.6914	NPC8467
Remote Similarity	0.6903	NPC285776
Remote Similarity	0.6892	NPC239697
Remote Similarity	0.6883	NPC293453
Remote Similarity	0.6883	NPC2401
Remote Similarity	0.6879	NPC159418
Remote Similarity	0.6879	NPC114116
Remote Similarity	0.6879	NPC283823
Remote Similarity	0.6879	NPC226699
Remote Similarity	0.6871	NPC146370
Remote Similarity	0.6859	NPC264145
Remote Similarity	0.6855	NPC181527
Remote Similarity	0.6848	NPC144691
Remote Similarity	0.6839	NPC314098
Remote Similarity	0.6839	NPC94810
Remote Similarity	0.6835	NPC311660
Remote Similarity	0.6832	NPC13696
Remote Similarity	0.6828	NPC11824
Remote Similarity	0.6824	NPC94637
Remote Similarity	0.6815	NPC111888
Remote Similarity	0.6809	NPC6984
Remote Similarity	0.6803	NPC83718
Remote Similarity	0.6795	NPC109778
Remote Similarity	0.6784	NPC257763
Remote Similarity	0.6783	NPC95172
Remote Similarity	0.6779	NPC328459
Remote Similarity	0.6779	NPC90522
Remote Similarity	0.6774	NPC80694
Remote Similarity	0.6774	NPC186098
Remote Similarity	0.6772	NPC1321
Remote Similarity	0.6772	NPC156124
Remote Similarity	0.6772	NPC304929
Remote Similarity	0.6772	NPC239855
Remote Similarity	0.677	NPC43477
Remote Similarity	0.6759	NPC17693
Remote Similarity	0.6757	NPC240664
Remote Similarity	0.6757	NPC230403
Remote Similarity	0.6755	NPC280714
Remote Similarity	0.6752	NPC189823
Remote Similarity	0.6752	NPC104854
Remote Similarity	0.6752	NPC219892
Remote Similarity	0.6744	NPC292143
Remote Similarity	0.6744	NPC139506
Remote Similarity	0.6743	NPC112336
Remote Similarity	0.6743	NPC474814
Remote Similarity	0.674	NPC477391
Remote Similarity	0.674	NPC313886
Remote Similarity	0.6735	NPC322358
Remote Similarity	0.6733	NPC72977
Remote Similarity	0.6731	NPC78662
Remote Similarity	0.6731	NPC8005
Remote Similarity	0.6724	NPC470971
Remote Similarity	0.6711	NPC142638
Remote Similarity	0.6711	NPC317784
Remote Similarity	0.6708	NPC242933
Remote Similarity	0.6708	NPC170718
Remote Similarity	0.6705	NPC225381
Remote Similarity	0.6703	NPC114039
Remote Similarity	0.6703	NPC206109
Remote Similarity	0.6701	NPC171882
Remote Similarity	0.6701	NPC85661
Remote Similarity	0.6701	NPC121510
Remote Similarity	0.6691	NPC253746
Remote Similarity	0.669	NPC212718
Remote Similarity	0.669	NPC114682
Remote Similarity	0.669	NPC23332
Remote Similarity	0.6688	NPC327457
Remote Similarity	0.6688	NPC314278
Remote Similarity	0.6688	NPC247779
Remote Similarity	0.6688	NPC165556
Remote Similarity	0.6688	NPC86774
Remote Similarity	0.6687	NPC18646
Remote Similarity	0.6667	NPC319950
Remote Similarity	0.6667	NPC255721
Remote Similarity	0.6667	NPC66158
Remote Similarity	0.6667	NPC259678
Remote Similarity	0.6667	NPC234639
Remote Similarity	0.6667	NPC153783
Remote Similarity	0.6667	NPC174991
Remote Similarity	0.6667	NPC95412
Remote Similarity	0.6649	NPC46679
Remote Similarity	0.6648	NPC83241
Remote Similarity	0.6646	NPC156892
Remote Similarity	0.6646	NPC291454
Remote Similarity	0.6646	NPC475111
Remote Similarity	0.6646	NPC88667
Remote Similarity	0.6646	NPC470831
Remote Similarity	0.6646	NPC214702
Remote Similarity	0.6645	NPC142577
Remote Similarity	0.6645	NPC305717
Remote Similarity	0.6645	NPC58827
Remote Similarity	0.6645	NPC72473
Remote Similarity	0.6645	NPC307437
Remote Similarity	0.6645	NPC321561
Remote Similarity	0.6645	NPC154275
Remote Similarity	0.6645	NPC27581
Remote Similarity	0.6628	NPC306366
Remote Similarity	0.6626	NPC66518
Remote Similarity	0.6626	NPC52358
Remote Similarity	0.6625	NPC155098
Remote Similarity	0.6623	NPC233282
Remote Similarity	0.6623	NPC145134
Remote Similarity	0.6623	NPC6888
Remote Similarity	0.6621	NPC183648
Remote Similarity	0.662	NPC219913
Remote Similarity	0.6609	NPC204179
Remote Similarity	0.6609	NPC299582
Remote Similarity	0.6605	NPC47986
Remote Similarity	0.6605	NPC160747
Remote Similarity	0.6605	NPC110899
Remote Similarity	0.6605	NPC95679
Remote Similarity	0.6605	NPC112068
Remote Similarity	0.6605	NPC25305
Remote Similarity	0.6605	NPC125417
Remote Similarity	0.6604	NPC164236
Remote Similarity	0.6604	NPC66384
Remote Similarity	0.6604	NPC112192
Remote Similarity	0.6604	NPC128348
Remote Similarity	0.6604	NPC64359
Remote Similarity	0.6604	NPC91615
Remote Similarity	0.6604	NPC308037
Remote Similarity	0.6604	NPC313618
Remote Similarity	0.6604	NPC189106
Remote Similarity	0.6604	NPC309717

Drug Structure

External Identifiers

TTD	DIB012491
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10815
ChEBI
CAS Number

Drug Properties

Molecular Weight	167.06
ALogP	-1.199
MLogP	1.9
XLogP	0.79
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	72.55
RO5 Violation	0