NPASS drugs

Drug Information

Drug ID:	NPD9102
Drug Name:	Amiloride Hydrochloride
Molecular Formula:	C6H8ClN7O.ClH.2H2O
Canonical SMILES:	NC(=N)N=C(c1nc(Cl)c(nc1N)N)O.O.O.Cl
Standard InCHI:	InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2
Standard InCHIKey:	LTKVFMLMEYCWMK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9102

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	11382
0.1-0.2	15642
0.2-0.3	3219
0.3-0.4	454
0.4-0.5	127
0.5-0.6	52
0.6-0.7	13
0.7-0.8	1
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
Intermediate Similarity	0.72	NPC320256
Remote Similarity	0.6893	NPC293163
Remote Similarity	0.6857	NPC59314
Remote Similarity	0.6847	NPC63433
Remote Similarity	0.6726	NPC240084
Remote Similarity	0.6542	NPC10466
Remote Similarity	0.646	NPC313547
Remote Similarity	0.6422	NPC119133
Remote Similarity	0.6372	NPC41958
Remote Similarity	0.6337	NPC290449
Remote Similarity	0.623	NPC144223
Remote Similarity	0.6186	NPC327579
Remote Similarity	0.6167	NPC5707
Remote Similarity	0.6	NPC476561
Remote Similarity	0.5893	NPC476562
Remote Similarity	0.5873	NPC14330
Remote Similarity	0.5827	NPC287876
Remote Similarity	0.582	NPC139776
Remote Similarity	0.5736	NPC324009
Remote Similarity	0.5692	NPC319221
Remote Similarity	0.568	NPC248007
Remote Similarity	0.5649	NPC262926
Remote Similarity	0.5614	NPC476099
Remote Similarity	0.5614	NPC476564
Remote Similarity	0.5606	NPC61198

Drug Structure

NPD9102 OpenBabel08211713152D 30 27 0 0 0 0 0 0 0 0999 V2000 3.3459 -4.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -3.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -7.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 -2.1600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -4.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -1.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -7.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -7.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -3.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -5.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -5.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 0.4180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3272 -3.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2625 -1.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -3.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -5.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -8.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -8.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 -7.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 -5.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3272 -3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3272 -3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1978 -0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3272 -0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 12 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 3 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	229.05
ALogP	-1.6521
MLogP	1.13
XLogP	-1.034
HDA	8
HBD	5
Rotatable Bonds	7
TPSA	160.28
RO5 Violation	0