3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazol-3-ium bromide

Introduction

CAS No. :	54016-70-5	MDL No. :	MFCD00040549
Formula :	C8H14BrNOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BDQRQMLWZJQQKS-UHFFFAOYSA-M
M.W :	252.17	Pubchem ID :	9964923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.54
TPSA :	52.35 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.59
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	-2.1
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	0.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.248 mg/ml ; 0.000984 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.196 mg/ml ; 0.000776 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	3.32 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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