Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	5.96	-43.33	0	2	-1	40	129.179	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	3.98	-5.14	1	2	0	37	130.187	5	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Mp [°C]	10.5	Acros Organics
M.P	10.5 °C	Indofine
Melting_Point	8?	Alfa-Aesar
Melting_Point	8°	Alfa-Aesar
ALOGPS_SOLUBILITY	2.98e+00 g/l	DrugBank-experimental
Boiling_Point	222-223?	Alfa-Aesar
Boiling_Point	222-223°	Alfa-Aesar
BP [°C]	223 - 223.4	Acros Organics
Purity	97%	Fluorochem
Hazard	C: Corrosive	Acros Organics
UniProt Database Links	CXE1_ACTER; S22AK_HUMAN; S22AK_MOUSE	ChEBI
Patent Database Links	EP0947523; EP1344769; EP1649857; EP1709960; EP1745791; EP1929995; GB2152376; US2002137660; US2003077595; US2003199582; US2004242594; US2007185063; US2007196301; US2007196384; US2007245500; US2007248560; US2008009613; WO2005011656; WO2005012297; WO20050145	ChEBI
Patent Database Links	EP1514871; EP1618882; EP1658846; EP1714676; EP1929995; US2004229869; US2005054632; US2005070597; US2005256185; US2007184096; US2007244161; US2008279932; WO2005035517; WO2006095183; WO2007099432; WO2007106597; WO2007108004	ChEBI
UniProt Database Links	GRIH_STRGG; GRIH_STRGR; GRII_STRGG; GRII_STRGR	ChEBI
H phrase	H314: Causes severe skin burns and eye damage	Acros Organics
H phrase	H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage	Acros Organics
P phrase	P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting	Acros Organics
P phrase	P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r	Acros Organics
Target	Peroxisome proliferator-activated receptor gamma(P37231)	Herbal Ingredients Targets
R phrase	R34: Causes burns.	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S28A: After contact with skin, wash immediately with plenty of water.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45:	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S22AK-1-E	Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8200	0.79	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S22AK_MOUSE	Q80UJ1	Solute Carrier Family 22 Member 20, Mouse	8128.30516	0.79	Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.

Synonyms (29)
Vendors (28)
Annotations (26)
Representations (2)
Notes (22)
Targets (1)
Clustered (1)
Reactome (0)
Rings (0)
Analogs (0)