OpenMolDB

Metronidazole benzoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
275.26	4	0	2.48				nt1528	None		Not checked

SMILES: Cc1ncc(n1CCOC(=O)c2ccccc2)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Metronidazole benzoate]	3.08			25.0		Kenneth A. Connors 1995

Mitomycin C

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
334.33	9	3	0.02				nt1947	None		Not checked

SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[Mitomycin C]	2.50			25.0		Kenneth A. Connors 1995

MolecusolTM

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0244	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[MolecusolTM](1).[N-(1-adamantylmethyl)-]	3.95	3.00	7.0	25.0	surface plasmon resonance (SPR)	Susan E. Brown 2003
[MolecusolTM](1).[N-octyl-]	2.64	1.48	7.0	25.0	surface plasmon resonance (SPR)	Susan E. Brown 2003
[MolecusolTM](1).[N-(4-tert-butyl benzyl)-]	3.76	2.70	7.0	25.0	surface plasmon resonance (SPR)	Susan E. Brown 2003

Mono-3-(N-acrylamido)-3-deoxy-altro-b-cyclodextrin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0027	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Mono-3-(N-acrylamido)-3-deoxy-altro-b-cyclodextrin](2).[Z-L-Tyr]	2.00		8.0	10.0	NMR spectroscopy	Makoto Komiyama 2006

Mono-6-deoxy-6-N-[4-(1-methyl-4-pyridinio)-1-pyridiniooctyl]amino-b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0077	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Mono-6-deoxy-6-N-[4-(1-methyl-4-pyridinio)-1-pyridiniooctyl]amino-b-CD](1).[1-adamantylammonium chloride]	3.81	2.85	7.0	25.0	NMR spectroscopy	Joon Woo Park 2005
[Mono-6-deoxy-6-N-[4-(1-methyl-4-pyridinio)-1-pyridiniooctyl]amino-b-CD](1).[1-adamantylammonium chloride]	3.82	3.18	8.9	25.0	Induced circular dichroism	Joon Woo Park 2005

Mono[6-cholaminoethyleneamino-6-deoxy]-b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0075	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[Mono[6-cholaminoethyleneamino-6-deoxy]-b-CD](1).[sodium 1-naphthylamino-4-sulfonate]	4.62	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2006
[Mono[6-cholaminoethyleneamino-6-deoxy]-b-CD](1).[sodium 1-naphthylamino-4-sulfonate]	4.30	6.2	25.0	Fluorescence spectroscopy	Yu Liu 2006
[Mono[6-cholaminoethyleneamino-6-deoxy]-b-CD](1).[sodium 1-naphthylamino-4-sulfonate]	4.77	10.0	25.0	Fluorescence spectroscopy	Yu Liu 2006
[Mono[6-cholaminoethyleneamino-6-deoxy]-b-CD](1).[disodium 2,6-naphthalenedisulfonate]	5.02	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2006

Monoacetin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
134.13	4	2	-1.10				nt0617	None		Not checked

SMILES: CC(=O)OCC(O)CO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Monoacetin]	0.95			25.0		Kenneth A. Connors 1995

Monoacetin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
134.13	4	2	-1.10				nt1529	None		Not checked

SMILES: CC(=O)OCC(O)CO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Monoacetin]	1.20			25.0		Kenneth A. Connors 1995

Morphine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
285.34	4	2	1.14				nt1530	None		Not checked

SMILES: CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Morphine]	1.49			25.0		Kenneth A. Connors 1995

Morpholine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
87.12	2	1	-0.07				nt1531	None		Not checked

SMILES: C1COCCN1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Morpholine]	1.23			25.0		Kenneth A. Connors 1995

Morpholine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
87.12	2	1	-0.07				nt1532	None		Not checked

SMILES: C1COCCN1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

N,N'-Bis(6'-(2-ethylamino)-6'-deoxycyclomaltoheptaose)benzene-1,3- or 1,4-dicarboxylic acid 4,6-or 2,5-diamide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0246	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[N,N'-Bis(6'-(2-ethylamino)-6'-deoxycyclomaltoheptaose)benzene-1,3- or 1,4-dicarboxylic acid 4,6-or 2,5-diamide](1).[acridine red]	3.76	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[N,N'-Bis(6'-(2-ethylamino)-6'-deoxycyclomaltoheptaose)benzene-1,3- or 1,4-dicarboxylic acid 4,6-or 2,5-diamide](1).[rhodamine B]	4.10	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[N,N'-Bis(6'-(2-ethylamino)-6'-deoxycyclomaltoheptaose)benzene-1,3- or 1,4-dicarboxylic acid 4,6-or 2,5-diamide](1).[neutral red]	3.38	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[N,N'-Bis(6'-(2-ethylamino)-6'-deoxycyclomaltoheptaose)benzene-1,3- or 1,4-dicarboxylic acid 4,6-or 2,5-diamide](1).[brilliant green]	3.89	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003

N,N'-Dibutyl-1,4,5,8-naphthalenediimide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C719	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[N,N'-Dibutyl-1,4,5,8-naphthalenediimide]	3.12		7.0	23.0	UV-vis spectroscopy	Mario J. Politi 1999
[a-Cyclodextrin](2).[N,N'-Dibutyl-1,4,5,8-naphthalenediimide]	2.52		7.0	23.0	UV-vis spectroscopy	Mario J. Politi 1999

N,N'-Diheptyl-4,4'-bipyridinium

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
354.57	0	0	5.87				SF_C699	None		Not checked

SMILES: CCCCCCC[n+]1ccc(cc1)c2cc[n+](CCCCCCC)cc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[N,N'-Diheptyl-4,4'-bipyridinium]	3.52	2.45	8.0	25.0	UV-vis spectroscopy	Iwao Suzuki 2006
[a-Cyclodextrin](2).[N,N'-Diheptyl-4,4'-bipyridinium]	2.99	1.92	8.0	25.0	UV-vis spectroscopy	Iwao Suzuki 2006
[b-Cyclodextrin](1).[N,N'-Diheptyl-4,4'-bipyridinium]	2.53	1.56	8.0	25.0	UV-vis spectroscopy	Iwao Suzuki 2006
[b-Cyclodextrin](2).[N,N'-Diheptyl-4,4'-bipyridinium]	2.73	1.76	8.0	25.0	UV-vis spectroscopy	Iwao Suzuki 2006

N,N'-bis(2-aminoethyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6-deoxy-b-cyclodextrin)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0225	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[N,N'-bis(2-aminoethyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6-deoxy-b-cyclodextrin)](1).[brilliant green]	3.91	7.2	25.0	UV-vis spectroscopy	Yu Liu 2001
[N,N'-bis(2-aminoethyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6-deoxy-b-cyclodextrin)](1).[methyl orange]	3.73	7.2	25.0	Circular dichroism spectroscopy	Yu Liu 2001
[N,N'-bis(2-aminoethyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6-deoxy-b-cyclodextrin)](1).[acridine red]	3.43	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2001
[N,N'-bis(2-aminoethyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6-deoxy-b-cyclodextrin)](1).[acridine red]	3.50	7.0	25.0	Fluorescence spectroscopy	Yu Liu 2001
[N,N'-bis(2-aminoethyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6-deoxy-b-cyclodextrin)](1).[Rhodamine B]	3.99	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2001
[N,N'-bis(2-aminoethyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6-deoxy-b-cyclodextrin)](1).[rhodamine B]	4.06	7.0	25.0	Fluorescence spectroscopy	Yu Liu 2001
[N,N'-bis(2-aminoethyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6-deoxy-b-cyclodextrin)](1).[ammonium 8-anilino-1-naphthalenesulfonic acid]	2.82	7.0	25.0	Fluorescence spectroscopy	Yu Liu 2001
[N,N'-bis(2-aminoethyl)-2,2'-bipyridine-4,4'-dicarboxamidebridged bis(6-amino-6-deoxy-b-cyclodextrin)](1).[sodium 6-(p-toludino)-2-naphthalenesulfonate]	3.88	7.0	25.0	Fluorescence spectroscopy	Yu Liu 2001