5-(Bromomethyl)-2-methylpyrimidin-4-amine hydrobromide

Introduction

CAS No. :	2908-71-6	MDL No. :	MFCD05149311
Formula :	C6H9Br2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NZXPJPYPDFCVTK-UHFFFAOYSA-N
M.W :	282.96	Pubchem ID :	12513493
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.28
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.25 mg/ml ; 0.000884 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.924 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.323 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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