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AF-399/15104016 is available in 169 mg

Compound details
MDL #:		MFCD02724978
Formula:		C18 H17 Br N3 O3 S
Weight:		435.32
Salt Data:		Br-
Chiral info:		Not available
Name:		1-(4-bromophenyl)-3-hydroxy-3-(4-nitrophenyl)-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
SMILES:		O=[N+]([O-])c1ccc(cc1)C4(O)(C[N+](c2ccc(cc2)Br)=C3N4(CCCS3))
InChI^TM:		InChI=1S/C18H17BrN3O3S/c19-14-4-8-15(9-5-14)20-12-18(23,21-10-1-11-26-17(20)21)13-2-6-16(7-3-13)22(24)25/h2-9,23H,1,10-12H2/q+1
InChIKey^TM:		JBSLUQIKROSKQN-UHFFFAOYSA-N

Toxicity predictions
Rat Oral LD₅₀:		214 mg/Kg
Chronic LOAEL:		2.36 mg/Kg
AMES Mutagenicity:		0.98
Developmental Toxicity Potential:		0.03

Chemical properties calculations
LogP:	0.53	H-acceptors: 2
LogS:	-2.22	H-donors: 1
tPSA:	94.92 Å²	Rotatable bonds: 3

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Disclaimer: Predicted physical and biological properties, such as toxicity, mentioned on this website are indicative only and may not be relied upon in any way. Liability for damages of any kind resulting from reliance on these properties is expressly rejected.