1-((4-Amino-2-propylpyrimidin-5-yl)methyl)-2-methylpyridin-1-ium chloride hydrochloride

Introduction

CAS No. :	137-88-2	MDL No. :	MFCD00078831
Formula :	C14H20Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJBQYZZKGNOKNJ-UHFFFAOYSA-M
M.W :	315.24	Pubchem ID :	8732
Synonyms :	Amprolium (hydrochloride);Amprolium hydrochloride;NSC 523454;Thiacoccid;Amprol 25;Amprol	Chemical Name :	1-((4-Amino-2-propylpyrimidin-5-yl)methyl)-2-methylpyridin-1-ium chloride hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.88
TPSA :	55.68 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.0156 mg/ml ; 0.0000495 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00868 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00772 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

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

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