NPASS drugs

Drug Information

Drug ID:	NPD3206
Drug Name:	Aluminium monostearate
Molecular Formula:	C18H36O2.Al.2H2O
Canonical SMILES:	CCCCCCCCCCCCCCCCCC(=O)[O-].[OH-].[OH-].[Al+3]
Standard InCHI:	InChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3
Standard InCHIKey:	UGMCXQCYOVCMTB-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3206

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	298
0.1-0.2	8253
0.2-0.3	12195
0.3-0.4	7110
0.4-0.5	2429
0.5-0.6	376
0.6-0.7	107
0.7-0.8	68
0.8-0.85	22
0.85-0.9	22
0.9-0.95	10
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	0.9459	NPC28598
High Similarity	0.9459	NPC161097
High Similarity	0.9459	NPC12156
High Similarity	0.9211	NPC209970
High Similarity	0.9211	NPC216630
High Similarity	0.9211	NPC307783
High Similarity	0.9211	NPC171736
High Similarity	0.9211	NPC149184
High Similarity	0.9211	NPC196924
High Similarity	0.9143	NPC156630
High Similarity	0.8974	NPC203531
High Similarity	0.8974	NPC236579
High Similarity	0.8974	NPC67462
High Similarity	0.8919	NPC54980
High Similarity	0.8919	NPC201622
High Similarity	0.8919	NPC305660
High Similarity	0.8919	NPC22903
High Similarity	0.875	NPC74845
High Similarity	0.875	NPC317128
High Similarity	0.8684	NPC301696
High Similarity	0.8684	NPC201844
High Similarity	0.8684	NPC113928
High Similarity	0.8684	NPC14227
High Similarity	0.8684	NPC261080
High Similarity	0.8684	NPC154186
High Similarity	0.8684	NPC31551
High Similarity	0.8684	NPC219536
High Similarity	0.8684	NPC301585
High Similarity	0.8684	NPC279026
High Similarity	0.8537	NPC287231
High Similarity	0.8537	NPC8219
High Similarity	0.8537	NPC47363
Intermediate Similarity	0.8462	NPC256163
Intermediate Similarity	0.8462	NPC250028
Intermediate Similarity	0.8462	NPC165533
Intermediate Similarity	0.8462	NPC40597
Intermediate Similarity	0.8462	NPC149299
Intermediate Similarity	0.8333	NPC30195
Intermediate Similarity	0.8333	NPC12438
Intermediate Similarity	0.8293	NPC255837
Intermediate Similarity	0.8293	NPC19305
Intermediate Similarity	0.825	NPC53541
Intermediate Similarity	0.8205	NPC80234
Intermediate Similarity	0.8205	NPC223249
Intermediate Similarity	0.8205	NPC118968
Intermediate Similarity	0.8205	NPC183424
Intermediate Similarity	0.8205	NPC294085
Intermediate Similarity	0.8205	NPC214610
Intermediate Similarity	0.814	NPC21844
Intermediate Similarity	0.814	NPC324004
Intermediate Similarity	0.814	NPC328497
Intermediate Similarity	0.8049	NPC71317
Intermediate Similarity	0.8049	NPC129972
Intermediate Similarity	0.8049	NPC301528
Intermediate Similarity	0.7955	NPC324793
Intermediate Similarity	0.7955	NPC477878
Intermediate Similarity	0.7955	NPC106872
Intermediate Similarity	0.7949	NPC268826
Intermediate Similarity	0.7895	NPC155263
Intermediate Similarity	0.7805	NPC103286
Intermediate Similarity	0.7805	NPC163746
Intermediate Similarity	0.7778	NPC26253
Intermediate Similarity	0.7692	NPC128996
Intermediate Similarity	0.7674	NPC55023
Intermediate Similarity	0.7609	NPC55678
Intermediate Similarity	0.7609	NPC90904
Intermediate Similarity	0.75	NPC105329
Intermediate Similarity	0.75	NPC63182
Intermediate Similarity	0.75	NPC145045
Intermediate Similarity	0.75	NPC314679
Intermediate Similarity	0.75	NPC52700
Intermediate Similarity	0.7447	NPC287811
Intermediate Similarity	0.7447	NPC262968
Intermediate Similarity	0.7436	NPC80396
Intermediate Similarity	0.7436	NPC134782
Intermediate Similarity	0.7436	NPC80641
Intermediate Similarity	0.7436	NPC154642
Intermediate Similarity	0.7391	NPC304162
Intermediate Similarity	0.7368	NPC57499
Intermediate Similarity	0.7333	NPC326957
Intermediate Similarity	0.7333	NPC249754
Intermediate Similarity	0.7297	NPC16578
Intermediate Similarity	0.7297	NPC149101
Intermediate Similarity	0.7297	NPC225318
Intermediate Similarity	0.7297	NPC76608
Intermediate Similarity	0.7292	NPC310746
Intermediate Similarity	0.7273	NPC273545
Intermediate Similarity	0.7273	NPC469781
Intermediate Similarity	0.7234	NPC224227
Intermediate Similarity	0.7179	NPC196442
Intermediate Similarity	0.7179	NPC301398
Intermediate Similarity	0.7179	NPC86545
Intermediate Similarity	0.7179	NPC223374
Intermediate Similarity	0.7174	NPC131770
Intermediate Similarity	0.7174	NPC216130
Intermediate Similarity	0.7174	NPC200618
Intermediate Similarity	0.7143	NPC309606
Intermediate Similarity	0.7143	NPC39633
Intermediate Similarity	0.7143	NPC72722
Intermediate Similarity	0.7143	NPC139545
Intermediate Similarity	0.7111	NPC308301
Intermediate Similarity	0.7105	NPC175342
Intermediate Similarity	0.7083	NPC470410
Intermediate Similarity	0.7083	NPC470412
Intermediate Similarity	0.7073	NPC73245
Intermediate Similarity	0.7027	NPC168982
Intermediate Similarity	0.7	NPC88966
Intermediate Similarity	0.7	NPC424
Intermediate Similarity	0.7	NPC290563
Intermediate Similarity	0.7	NPC87564
Intermediate Similarity	0.7	NPC320588
Intermediate Similarity	0.7	NPC87394
Intermediate Similarity	0.7	NPC281972
Intermediate Similarity	0.7	NPC53463
Intermediate Similarity	0.7	NPC32467
Intermediate Similarity	0.7	NPC23155
Intermediate Similarity	0.7	NPC469937
Intermediate Similarity	0.7	NPC261831
Intermediate Similarity	0.7	NPC154245
Intermediate Similarity	0.7	NPC85813
Intermediate Similarity	0.7	NPC6095
Intermediate Similarity	0.7	NPC25417
Remote Similarity	0.6977	NPC248763
Remote Similarity	0.6977	NPC325452
Remote Similarity	0.6939	NPC161366
Remote Similarity	0.6923	NPC154396
Remote Similarity	0.6923	NPC286498
Remote Similarity	0.6923	NPC49615
Remote Similarity	0.6905	NPC81263
Remote Similarity	0.6875	NPC305182
Remote Similarity	0.6863	NPC223677
Remote Similarity	0.6863	NPC10316
Remote Similarity	0.6863	NPC200845
Remote Similarity	0.6863	NPC128061
Remote Similarity	0.6863	NPC228473
Remote Similarity	0.6863	NPC28779
Remote Similarity	0.6829	NPC158179
Remote Similarity	0.6818	NPC176500
Remote Similarity	0.6818	NPC289686
Remote Similarity	0.6809	NPC180534
Remote Similarity	0.68	NPC139029
Remote Similarity	0.68	NPC294548
Remote Similarity	0.68	NPC1813
Remote Similarity	0.68	NPC36061
Remote Similarity	0.68	NPC70387
Remote Similarity	0.68	NPC321062
Remote Similarity	0.6757	NPC221192
Remote Similarity	0.6757	NPC29561
Remote Similarity	0.6757	NPC153439
Remote Similarity	0.6757	NPC222997
Remote Similarity	0.6757	NPC196434
Remote Similarity	0.6757	NPC79887
Remote Similarity	0.6757	NPC4962
Remote Similarity	0.6757	NPC42403
Remote Similarity	0.6739	NPC166287
Remote Similarity	0.6735	NPC100096
Remote Similarity	0.6735	NPC314084
Remote Similarity	0.6731	NPC477201
Remote Similarity	0.6731	NPC18951
Remote Similarity	0.6667	NPC76051
Remote Similarity	0.6667	NPC18224
Remote Similarity	0.6667	NPC328710
Remote Similarity	0.6667	NPC286695
Remote Similarity	0.6667	NPC322892
Remote Similarity	0.6667	NPC250919
Remote Similarity	0.66	NPC281245
Remote Similarity	0.66	NPC92114
Remote Similarity	0.66	NPC18357
Remote Similarity	0.6531	NPC50457
Remote Similarity	0.6512	NPC3531
Remote Similarity	0.6486	NPC198118
Remote Similarity	0.6486	NPC295442
Remote Similarity	0.6486	NPC38859
Remote Similarity	0.6471	NPC71761
Remote Similarity	0.6429	NPC252843
Remote Similarity	0.6429	NPC14608
Remote Similarity	0.6429	NPC109026
Remote Similarity	0.6415	NPC179764
Remote Similarity	0.6415	NPC187777
Remote Similarity	0.641	NPC40965
Remote Similarity	0.641	NPC262505
Remote Similarity	0.641	NPC254713
Remote Similarity	0.641	NPC179831
Remote Similarity	0.641	NPC268596
Remote Similarity	0.641	NPC49151
Remote Similarity	0.641	NPC261991
Remote Similarity	0.641	NPC12904
Remote Similarity	0.6383	NPC282440
Remote Similarity	0.6364	NPC472020
Remote Similarity	0.6364	NPC472019
Remote Similarity	0.6364	NPC274927
Remote Similarity	0.6364	NPC469924
Remote Similarity	0.6364	NPC226602
Remote Similarity	0.6364	NPC106851
Remote Similarity	0.6364	NPC470363
Remote Similarity	0.6346	NPC319589
Remote Similarity	0.6341	NPC317203
Remote Similarity	0.6341	NPC289344
Remote Similarity	0.6341	NPC155872
Remote Similarity	0.6316	NPC174368

Drug Structure

NPD3206 OpenBabel08211702562D 25 21 0 0 0 0 0 0 0 0999 V2000 15.9836 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9836 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0742 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1649 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2556 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3462 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4369 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5276 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6183 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7089 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7996 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9810 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2491 -9.0509 0.0000 Al 0 1 0 0 0 15 0 0 0 0 0 0 3.6750 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5750 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6750 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -5.2500 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 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M CHG 4 20 -1 21 3 22 -1 23 -1 M END $$$$

External Identifiers

TTD	DAP000798
DrugBank	DB01375
ChEMBL	CHEMBL3185220
IUPHAR/BPS
PharmaGKB	PA164746763
KEGG Drug	D01867
PubChem CID
ChEBI	31197
CAS Number	7047-84-9

Drug Properties

Molecular Weight	283.26
ALogP	-5.1515
MLogP	3.22
XLogP	8.227
HDA	2
HBD	0
Rotatable Bonds	18
TPSA	40.13
RO5 Violation	2