NPASS drugs

Drug Information

Drug ID:	NPD112
Drug Name:	Indium In-111 oxyquinoline
Molecular Formula:	3C9H7NO.In
Canonical SMILES:	[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[111In+3]
Standard InCHI:	InChI=1S/3C9H7NO.In/c311-8-5-1-3-7-4-2-6-10-9(7)8;/h31-6,11H;/q;;;+3/p-3/i;;;1-4
Standard InCHIKey:	AEGSYIKLTCZUEZ-FZTWWWDYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD112

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	522
0.1-0.2	5365
0.2-0.3	7470
0.3-0.4	10466
0.4-0.5	4305
0.5-0.6	1481
0.6-0.7	1015
0.7-0.8	252
0.8-0.85	10
0.85-0.9	1
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	0.9608	NPC314940
High Similarity	0.9608	NPC473764
High Similarity	0.9172	NPC252590
High Similarity	0.8616	NPC118511
Intermediate Similarity	0.8424	NPC224764
Intermediate Similarity	0.84	NPC192315
Intermediate Similarity	0.8352	NPC476167
Intermediate Similarity	0.8323	NPC42979
Intermediate Similarity	0.8167	NPC476138
Intermediate Similarity	0.8167	NPC245816
Intermediate Similarity	0.8155	NPC184964
Intermediate Similarity	0.8077	NPC477113
Intermediate Similarity	0.8065	NPC60553
Intermediate Similarity	0.8059	NPC478032
Intermediate Similarity	0.7989	NPC477111
Intermediate Similarity	0.7967	NPC475774
Intermediate Similarity	0.7965	NPC220765
Intermediate Similarity	0.7933	NPC267928
Intermediate Similarity	0.7919	NPC204717
Intermediate Similarity	0.7891	NPC46358
Intermediate Similarity	0.7874	NPC42591
Intermediate Similarity	0.7874	NPC314002
Intermediate Similarity	0.784	NPC26872
Intermediate Similarity	0.7829	NPC171171
Intermediate Similarity	0.7802	NPC19872
Intermediate Similarity	0.7798	NPC44161
Intermediate Similarity	0.7778	NPC476287
Intermediate Similarity	0.7778	NPC150048
Intermediate Similarity	0.7778	NPC203754
Intermediate Similarity	0.7771	NPC59779
Intermediate Similarity	0.7771	NPC471177
Intermediate Similarity	0.7771	NPC177404
Intermediate Similarity	0.7771	NPC124542
Intermediate Similarity	0.7754	NPC185782
Intermediate Similarity	0.775	NPC220523
Intermediate Similarity	0.774	NPC296527
Intermediate Similarity	0.7735	NPC90229
Intermediate Similarity	0.7733	NPC96890
Intermediate Similarity	0.7709	NPC99666
Intermediate Similarity	0.7701	NPC18348
Intermediate Similarity	0.7697	NPC26850
Intermediate Similarity	0.7697	NPC144381
Intermediate Similarity	0.7697	NPC76748
Intermediate Similarity	0.7696	NPC477110
Intermediate Similarity	0.7679	NPC471178
Intermediate Similarity	0.7667	NPC329541
Intermediate Similarity	0.7654	NPC92111
Intermediate Similarity	0.7634	NPC165349
Intermediate Similarity	0.7634	NPC329708
Intermediate Similarity	0.7634	NPC47059
Intermediate Similarity	0.7634	NPC118832
Intermediate Similarity	0.7634	NPC274291
Intermediate Similarity	0.7634	NPC264166
Intermediate Similarity	0.7632	NPC26679
Intermediate Similarity	0.7622	NPC470678
Intermediate Similarity	0.7611	NPC324149
Intermediate Similarity	0.7609	NPC315957
Intermediate Similarity	0.7609	NPC176538
Intermediate Similarity	0.7609	NPC234197
Intermediate Similarity	0.7605	NPC25899
Intermediate Similarity	0.7597	NPC174421
Intermediate Similarity	0.7584	NPC46580
Intermediate Similarity	0.7569	NPC230403
Intermediate Similarity	0.7569	NPC307963
Intermediate Similarity	0.756	NPC48192
Intermediate Similarity	0.7557	NPC48938
Intermediate Similarity	0.7542	NPC242928
Intermediate Similarity	0.7541	NPC77555
Intermediate Similarity	0.754	NPC470500
Intermediate Similarity	0.7527	NPC211813
Intermediate Similarity	0.7527	NPC326634
Intermediate Similarity	0.7526	NPC5145
Intermediate Similarity	0.7515	NPC473057
Intermediate Similarity	0.7515	NPC97367
Intermediate Similarity	0.7514	NPC312872
Intermediate Similarity	0.7514	NPC195268
Intermediate Similarity	0.7514	NPC284678
Intermediate Similarity	0.7514	NPC133140
Intermediate Similarity	0.7513	NPC8022
Intermediate Similarity	0.7513	NPC470799
Intermediate Similarity	0.7513	NPC287208
Intermediate Similarity	0.75	NPC162530
Intermediate Similarity	0.75	NPC131718
Intermediate Similarity	0.75	NPC474798
Intermediate Similarity	0.7487	NPC292958
Intermediate Similarity	0.7486	NPC251090
Intermediate Similarity	0.7486	NPC222018
Intermediate Similarity	0.7484	NPC256893
Intermediate Similarity	0.747	NPC63562
Intermediate Similarity	0.7459	NPC287437
Intermediate Similarity	0.7447	NPC475070
Intermediate Similarity	0.7446	NPC156704
Intermediate Similarity	0.7419	NPC45459
Intermediate Similarity	0.7419	NPC315491
Intermediate Similarity	0.7412	NPC102423
Intermediate Similarity	0.7403	NPC3715
Intermediate Similarity	0.7385	NPC473513
Intermediate Similarity	0.7381	NPC132680
Intermediate Similarity	0.7381	NPC269919
Intermediate Similarity	0.738	NPC232727
Intermediate Similarity	0.7377	NPC198673
Intermediate Similarity	0.7374	NPC20249
Intermediate Similarity	0.7368	NPC193238
Intermediate Similarity	0.7366	NPC476578
Intermediate Similarity	0.7366	NPC4071
Intermediate Similarity	0.7366	NPC476582
Intermediate Similarity	0.735	NPC103687
Intermediate Similarity	0.735	NPC132631
Intermediate Similarity	0.7348	NPC32771
Intermediate Similarity	0.7348	NPC230805
Intermediate Similarity	0.7347	NPC173080
Intermediate Similarity	0.7341	NPC476518
Intermediate Similarity	0.7341	NPC164664
Intermediate Similarity	0.7333	NPC314573
Intermediate Similarity	0.7333	NPC142901
Intermediate Similarity	0.733	NPC82548
Intermediate Similarity	0.7329	NPC318935
Intermediate Similarity	0.7326	NPC213308
Intermediate Similarity	0.7318	NPC284559
Intermediate Similarity	0.7316	NPC476124
Intermediate Similarity	0.7316	NPC476121
Intermediate Similarity	0.7303	NPC266551
Intermediate Similarity	0.7303	NPC206201
Intermediate Similarity	0.7303	NPC161887
Intermediate Similarity	0.7303	NPC219963
Intermediate Similarity	0.7302	NPC53144
Intermediate Similarity	0.7299	NPC14651
Intermediate Similarity	0.7299	NPC121658
Intermediate Similarity	0.7297	NPC242209
Intermediate Similarity	0.7294	NPC63338
Intermediate Similarity	0.7294	NPC324203
Intermediate Similarity	0.7294	NPC322976
Intermediate Similarity	0.7283	NPC106937
Intermediate Similarity	0.7263	NPC285558
Intermediate Similarity	0.7263	NPC36229
Intermediate Similarity	0.7263	NPC16452
Intermediate Similarity	0.7263	NPC476581
Intermediate Similarity	0.7263	NPC176127
Intermediate Similarity	0.7257	NPC111624
Intermediate Similarity	0.7254	NPC309845
Intermediate Similarity	0.725	NPC314102
Intermediate Similarity	0.725	NPC251722
Intermediate Similarity	0.7247	NPC222592
Intermediate Similarity	0.7247	NPC168486
Intermediate Similarity	0.7246	NPC153769
Intermediate Similarity	0.7239	NPC470404
Intermediate Similarity	0.7239	NPC470403
Intermediate Similarity	0.7239	NPC470394
Intermediate Similarity	0.7234	NPC477019
Intermediate Similarity	0.7225	NPC323345
Intermediate Similarity	0.7225	NPC470164
Intermediate Similarity	0.7225	NPC41717
Intermediate Similarity	0.7225	NPC108469
Intermediate Similarity	0.7222	NPC17565
Intermediate Similarity	0.7219	NPC141353
Intermediate Similarity	0.7219	NPC239954
Intermediate Similarity	0.7219	NPC168911
Intermediate Similarity	0.7219	NPC212213
Intermediate Similarity	0.7216	NPC208284
Intermediate Similarity	0.7211	NPC200836
Intermediate Similarity	0.7209	NPC263439
Intermediate Similarity	0.7209	NPC211187
Intermediate Similarity	0.7208	NPC151489
Intermediate Similarity	0.7206	NPC477112
Intermediate Similarity	0.7206	NPC476451
Intermediate Similarity	0.7205	NPC169433
Intermediate Similarity	0.7204	NPC13880
Intermediate Similarity	0.72	NPC91958
Intermediate Similarity	0.72	NPC143603
Intermediate Similarity	0.72	NPC158129
Intermediate Similarity	0.7193	NPC279918
Intermediate Similarity	0.7193	NPC322644
Intermediate Similarity	0.7191	NPC72980
Intermediate Similarity	0.7191	NPC88363
Intermediate Similarity	0.7188	NPC328029
Intermediate Similarity	0.7181	NPC128823
Intermediate Similarity	0.7176	NPC129721
Intermediate Similarity	0.7171	NPC101543
Intermediate Similarity	0.7171	NPC469554
Intermediate Similarity	0.7166	NPC224928
Intermediate Similarity	0.7165	NPC470020
Intermediate Similarity	0.7164	NPC65277
Intermediate Similarity	0.7159	NPC313791
Intermediate Similarity	0.7157	NPC288349
Intermediate Similarity	0.7152	NPC324611
Intermediate Similarity	0.7152	NPC82295
Intermediate Similarity	0.7152	NPC159856
Intermediate Similarity	0.7152	NPC470395
Intermediate Similarity	0.7151	NPC282231
Intermediate Similarity	0.7143	NPC204385
Intermediate Similarity	0.7135	NPC230869
Intermediate Similarity	0.7127	NPC207851
Intermediate Similarity	0.7113	NPC174758
Intermediate Similarity	0.7112	NPC194967
Intermediate Similarity	0.7108	NPC161292
Intermediate Similarity	0.7105	NPC31930
Intermediate Similarity	0.7104	NPC66083
Intermediate Similarity	0.7101	NPC25008
Intermediate Similarity	0.7101	NPC73952
Intermediate Similarity	0.7101	NPC469760

Drug Structure

NPD112 OpenBabel08201723032D 34 36 0 0 0 0 0 0 0 0999 V2000 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5770 0.4157 0.0000 In 0 1 0 0 0 15 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 32 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 M ISO 1 34 111 M CHG 4 11 -1 22 -1 33 -1 34 3 M END $$$$

External Identifiers

TTD
DrugBank	DB09473
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04526
PubChem CID
ChEBI
CAS Number	65389-08-4

Drug Properties

Molecular Weight	144.04
ALogP	-0.7941
MLogP	2.23
XLogP	1.854
HDA	1
HBD	0
Rotatable Bonds	1
TPSA	35.95
RO5 Violation	0