NPASS drugs

Drug Information

Drug ID:	NPD107
Drug Name:	Aluminium Nicotinate
Molecular Formula:	3C6H5NO2.Al
Canonical SMILES:	[O-]C(=O)c1cccnc1.[O-]C(=O)c1cccnc1.[O-]C(=O)c1cccnc1.[Al+3]
Standard InCHI:	InChI=1S/3C6H5NO2.Al/c38-6(9)5-2-1-3-7-4-5;/h31-4H,(H,8,9);/q;;;+3/p-3
Standard InCHIKey:	NSFYKDVWNTWJOK-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD107

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	513
0.1-0.2	5114
0.2-0.3	8940
0.3-0.4	11619
0.4-0.5	2545
0.5-0.6	1544
0.6-0.7	520
0.7-0.8	75
0.8-0.85	9
0.85-0.9	3
0.9-0.95	4
0.95-1	4

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	0.9778	NPC159630
High Similarity	0.9778	NPC230085
High Similarity	0.9706	NPC167400
High Similarity	0.9565	NPC112741
High Similarity	0.9296	NPC312860
High Similarity	0.9296	NPC107287
High Similarity	0.9231	NPC263455
High Similarity	0.9041	NPC113812
High Similarity	0.8777	NPC114310
High Similarity	0.8603	NPC471589
High Similarity	0.8571	NPC273532
Intermediate Similarity	0.844	NPC29702
Intermediate Similarity	0.8408	NPC476419
Intermediate Similarity	0.8333	NPC249614
Intermediate Similarity	0.825	NPC317010
Intermediate Similarity	0.8227	NPC322488
Intermediate Similarity	0.8129	NPC165370
Intermediate Similarity	0.8129	NPC306397
Intermediate Similarity	0.8129	NPC212125
Intermediate Similarity	0.8054	NPC302159
Intermediate Similarity	0.7963	NPC164340
Intermediate Similarity	0.7911	NPC41717
Intermediate Similarity	0.7665	NPC207851
Intermediate Similarity	0.7647	NPC105811
Intermediate Similarity	0.7632	NPC467188
Intermediate Similarity	0.7603	NPC330326
Intermediate Similarity	0.7588	NPC44354
Intermediate Similarity	0.7566	NPC471323
Intermediate Similarity	0.7516	NPC33229
Intermediate Similarity	0.7515	NPC282103
Intermediate Similarity	0.75	NPC70406
Intermediate Similarity	0.7471	NPC135950
Intermediate Similarity	0.745	NPC328029
Intermediate Similarity	0.7448	NPC313823
Intermediate Similarity	0.7444	NPC76540
Intermediate Similarity	0.7436	NPC313889
Intermediate Similarity	0.7427	NPC278434
Intermediate Similarity	0.7405	NPC209362
Intermediate Similarity	0.7405	NPC229055
Intermediate Similarity	0.7401	NPC103361
Intermediate Similarity	0.7361	NPC151489
Intermediate Similarity	0.7358	NPC74357
Intermediate Similarity	0.7342	NPC251391
Intermediate Similarity	0.7312	NPC213914
Intermediate Similarity	0.7299	NPC138370
Intermediate Similarity	0.7293	NPC289086
Intermediate Similarity	0.7288	NPC329024
Intermediate Similarity	0.7288	NPC90229
Intermediate Similarity	0.7279	NPC27802
Intermediate Similarity	0.7273	NPC146724
Intermediate Similarity	0.7253	NPC309498
Intermediate Similarity	0.7248	NPC194541
Intermediate Similarity	0.7247	NPC474916
Intermediate Similarity	0.7247	NPC320748
Intermediate Similarity	0.7247	NPC324245
Intermediate Similarity	0.7247	NPC59033
Intermediate Similarity	0.7247	NPC317672
Intermediate Similarity	0.7241	NPC83111
Intermediate Similarity	0.7241	NPC469489
Intermediate Similarity	0.7232	NPC109922
Intermediate Similarity	0.723	NPC315320
Intermediate Similarity	0.719	NPC85443
Intermediate Similarity	0.7174	NPC470190
Intermediate Similarity	0.7174	NPC63041
Intermediate Similarity	0.7167	NPC79223
Intermediate Similarity	0.7152	NPC123906
Intermediate Similarity	0.7135	NPC472550
Intermediate Similarity	0.7135	NPC472752
Intermediate Similarity	0.7135	NPC48042
Intermediate Similarity	0.7135	NPC304179
Intermediate Similarity	0.7134	NPC265100
Intermediate Similarity	0.7127	NPC328559
Intermediate Similarity	0.7127	NPC32451
Intermediate Similarity	0.7126	NPC253810
Intermediate Similarity	0.7121	NPC83987
Intermediate Similarity	0.7111	NPC123395
Intermediate Similarity	0.7108	NPC470894
Intermediate Similarity	0.7108	NPC70949
Intermediate Similarity	0.7102	NPC114974
Intermediate Similarity	0.7063	NPC472260
Intermediate Similarity	0.7059	NPC40919
Intermediate Similarity	0.7059	NPC470189
Intermediate Similarity	0.705	NPC235843
Intermediate Similarity	0.7047	NPC71236
Intermediate Similarity	0.7027	NPC471311
Intermediate Similarity	0.7027	NPC471313
Intermediate Similarity	0.7021	NPC323551
Intermediate Similarity	0.7021	NPC472553
Intermediate Similarity	0.7021	NPC280473
Intermediate Similarity	0.7021	NPC476467
Intermediate Similarity	0.7012	NPC322644
Intermediate Similarity	0.7011	NPC25442
Intermediate Similarity	0.7011	NPC295158
Intermediate Similarity	0.7011	NPC12944
Intermediate Similarity	0.7005	NPC309845
Remote Similarity	0.6995	NPC57398
Remote Similarity	0.6994	NPC138018
Remote Similarity	0.6984	NPC165837
Remote Similarity	0.6984	NPC41724
Remote Similarity	0.6984	NPC51008
Remote Similarity	0.6983	NPC202812
Remote Similarity	0.6982	NPC191310
Remote Similarity	0.697	NPC242116
Remote Similarity	0.6966	NPC56170
Remote Similarity	0.6959	NPC219848
Remote Similarity	0.6951	NPC80681
Remote Similarity	0.6948	NPC65408
Remote Similarity	0.6947	NPC319128
Remote Similarity	0.6947	NPC264674
Remote Similarity	0.6947	NPC228331
Remote Similarity	0.6947	NPC4421
Remote Similarity	0.6935	NPC156044
Remote Similarity	0.6927	NPC103230
Remote Similarity	0.6923	NPC471402
Remote Similarity	0.6923	NPC297486
Remote Similarity	0.6923	NPC302647
Remote Similarity	0.6923	NPC240136
Remote Similarity	0.6919	NPC256268
Remote Similarity	0.6914	NPC311282
Remote Similarity	0.6911	NPC207531
Remote Similarity	0.6911	NPC470306
Remote Similarity	0.6911	NPC477910
Remote Similarity	0.6911	NPC62844
Remote Similarity	0.6911	NPC42678
Remote Similarity	0.6911	NPC477909
Remote Similarity	0.6911	NPC193361
Remote Similarity	0.6911	NPC477907
Remote Similarity	0.6879	NPC61011
Remote Similarity	0.6875	NPC206343
Remote Similarity	0.6875	NPC477908
Remote Similarity	0.6875	NPC91958
Remote Similarity	0.6875	NPC471016
Remote Similarity	0.6875	NPC6981
Remote Similarity	0.6875	NPC471014
Remote Similarity	0.6875	NPC118084
Remote Similarity	0.6875	NPC143603
Remote Similarity	0.6875	NPC475408
Remote Similarity	0.6857	NPC285923
Remote Similarity	0.6845	NPC114637
Remote Similarity	0.6842	NPC174421
Remote Similarity	0.6842	NPC256893
Remote Similarity	0.6842	NPC324611
Remote Similarity	0.6839	NPC158020
Remote Similarity	0.6839	NPC75600
Remote Similarity	0.6839	NPC319556
Remote Similarity	0.6839	NPC187494
Remote Similarity	0.6839	NPC473115
Remote Similarity	0.6839	NPC62367
Remote Similarity	0.6839	NPC212768
Remote Similarity	0.6839	NPC473089
Remote Similarity	0.6839	NPC472288
Remote Similarity	0.6839	NPC144779
Remote Similarity	0.6839	NPC6576
Remote Similarity	0.6839	NPC294579
Remote Similarity	0.6818	NPC291517
Remote Similarity	0.6818	NPC23215
Remote Similarity	0.6815	NPC318935
Remote Similarity	0.6812	NPC231655
Remote Similarity	0.6809	NPC266249
Remote Similarity	0.6804	NPC472555
Remote Similarity	0.6804	NPC301368
Remote Similarity	0.6804	NPC84815
Remote Similarity	0.6804	NPC216428
Remote Similarity	0.6802	NPC84347
Remote Similarity	0.68	NPC327373
Remote Similarity	0.68	NPC243058
Remote Similarity	0.6793	NPC470279
Remote Similarity	0.6791	NPC82053
Remote Similarity	0.6786	NPC471178
Remote Similarity	0.6786	NPC42372
Remote Similarity	0.6782	NPC52831
Remote Similarity	0.6782	NPC73994
Remote Similarity	0.6782	NPC325705
Remote Similarity	0.6769	NPC477901
Remote Similarity	0.6763	NPC111275
Remote Similarity	0.6763	NPC83774
Remote Similarity	0.6761	NPC203635
Remote Similarity	0.6761	NPC46895
Remote Similarity	0.676	NPC154339
Remote Similarity	0.6757	NPC290094
Remote Similarity	0.6754	NPC111732
Remote Similarity	0.6748	NPC217021
Remote Similarity	0.6748	NPC109158
Remote Similarity	0.6748	NPC470679
Remote Similarity	0.6744	NPC303225
Remote Similarity	0.6744	NPC469529
Remote Similarity	0.6737	NPC123839
Remote Similarity	0.6735	NPC477912
Remote Similarity	0.6735	NPC182570
Remote Similarity	0.6735	NPC477903
Remote Similarity	0.6735	NPC265605
Remote Similarity	0.6735	NPC48564
Remote Similarity	0.6726	NPC473057
Remote Similarity	0.6726	NPC97367
Remote Similarity	0.6706	NPC78020
Remote Similarity	0.6706	NPC319456
Remote Similarity	0.6701	NPC477911
Remote Similarity	0.6701	NPC127720
Remote Similarity	0.6701	NPC477788
Remote Similarity	0.6701	NPC127026

Drug Structure

NPD107 OpenBabel08201723032D 28 27 0 0 0 0 0 0 0 0999 V2000 7.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.5000 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 5.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 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 1.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 O 0 5 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 2.2321 -7.0000 0.0000 C 0 0 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 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 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1164 0.2899 0.0000 Al 0 1 0 0 0 15 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 M CHG 4 9 -1 18 -1 27 -1 28 3 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	122.02
ALogP	-0.9176
MLogP	1.79
XLogP	0.156
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	53.02
RO5 Violation	0