3-((2-Amino-6-methylpyridin-3-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride hydrochlo

Introduction

CAS No. :	13860-66-7	MDL No. :	MFCD26142554
Formula :	C13H19Cl2N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLGKCAQWOASSTP-UHFFFAOYSA-M
M.W :	336.28	Pubchem ID :	66970987
Synonyms :	N3-pyridyl thiamine	Chemical Name :	3-((2-Amino-6-methylpyridin-3-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.28
TPSA :	91.26 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	-0.97
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0247 mg/ml ; 0.0000734 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.00452 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0712 mg/ml ; 0.000212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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