OpenMolDB

(S)-2-Amino-3-methyl-butyric acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
117.15	3	2	0.75				NT_a0043	None		Not checked

SMILES: CC(C)[C@H](N)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6-(m-toluidinyl)-6-deoxy-b-cyclodextrin].[(S)-2-Amino-3-methyl-butyric acid]	2.62		7.2	20.0	N.A.	Liu, Yu; Yoshihisa Inoue 1998

(S)-2-Amino-4-methyl-pentanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
131.17	3	2	1.14				NT_a0045	None		Not checked

SMILES: CC(C)C[C@H](N)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6-(m-toluidinyl)-6-deoxy-b-cyclodextrin].[(S)-2-Amino-4-methyl-pentanoic acid]	3.16		7.2	20.0	N.A.	Liu, Yu; Yoshihisa Inoue 1998

(S)-2-Amino-propionic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
89.09	3	2	0.12				NT_a0039	None		Not checked

SMILES: C[C@H](N)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6-(m-toluidinyl)-6-deoxy-b-cyclodextrin].[(S)-2-Amino-propionic acid]	3.08		7.2	20.0	N.A.	Liu, Yu; Yoshihisa Inoue 1998

(S)-2-phenylbutyric acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
164.20	2	1	2.26				SF_C1094	None		Not checked

SMILES: CC[C@H](C(O)=O)c1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[(S)-2-phenylbutyric acid]	1.97	0.30	6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000

(S)-2-phenylbutyric acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
164.20	2	1	2.26				SF_C1575	None		Not checked

SMILES: CC[C@H](C(O)=O)c1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono-(6-amino-6-deoxy)-b-CD](1).[(S)-2-phenylbutyric acid ]	2.30	0.48	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002
[b-Cyclodextrin](1).[(S)-2-phenylbutyric acid ]	1.98	0.30	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

(S)-2-phenylpropionic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
150.17	2	1	1.87				SF_C1102	None		Not checked

SMILES: C[C@H](C(O)=O)c1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[(S)-2-phenylpropionic acid ]	1.53	0.30	6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000

(S)-20,30,50-trimethyl-40-hydroxy-a-dodecylthio-phenylacetanilide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C979	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[(S)-20,30,50-trimethyl-40-hydroxy-a-dodecylthio-phenylacetanilide]	1.30		7.0	25.0	Fluorescence spectroscopy	Philippe Morin 2005

(S)-3-bromo-2-methyl-1-propanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
153.02	1	1	1.01				SF_C1597	None		Not checked

SMILES: C[C@@H](CO)CBr

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono-(6-amino-6-deoxy)-b-CD](1).[(S)-3-bromo-2-methyl-1-propanol ]	2.05	0.70	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002
[b-Cyclodextrin](1).[(S)-3-bromo-2-methyl-1-propanol ]	2.15	0.60	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

(S)-3-bromo-2-methyl-1propanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
153.02	1	1	1.01				SF_C1052	None		Not checked

SMILES: C[C@@H](CO)CBr

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[(S)-3-bromo-2-methyl-1propanol ]	2.15	0.60	6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000

(S)-3-bromo-2-methylpropionic acid methyl ester

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
181.03	2	0	1.19				SF_C1054	None		Not checked

SMILES: COC(=O)[C@H](C)CBr

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[(S)-3-bromo-2-methylpropionic acid methyl ester]	2.42	1.40	6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000

(S)-3-bromo-8-camphorsulfonic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
311.19	4	1	2.72				SF_C1050	None		Not checked

SMILES: CC1(C[S](O)(=O)=O)C2CC[C@]1(C)C(=O)C2Br

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[(S)-3-bromo-8-camphorsulfonic acid ]	3.58	2.00	6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000

(S)-3-phenylbutyric acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
164.20	2	1	2.26				SF_C1096	None		Not checked

SMILES: C[C@@H](CC(O)=O)c1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[(S)-3-phenylbutyric acid]	2.60	0.60	6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000

(S)-3-phenylbutyric acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
164.20	2	1	2.26				SF_C1577	None		Not checked

SMILES: C[C@@H](CC(O)=O)c1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono-(6-amino-6-deoxy)-b-CD](1).[(S)-3-phenylbutyric acid ]	2.64	1.15	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002
[b-Cyclodextrin](1).[(S)-3-phenylbutyric acid ]	2.63	0.60	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

(S)-6-methoxy-b-methyl-2-naphthalene acetic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C716	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[(S)-6-methoxy-b-methyl-2-naphthalene acetic acid]	3.81	2.60	9.0	25.0	Fluorescence spectroscopy	E. Aicart 1999
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[(S)-6-methoxy-b-methyl-2-naphthalene acetic acid]	3.15	1.90	1.0	25.0	Fluorescence spectroscopy	E. Aicart 1999

(S)-6-methoxy-b-methyl-2-naphthalene acetic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C717	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref