2-Bromo-4-methylpyrimidine

Introduction

CAS No. :	130645-48-6	MDL No. :	MFCD04037883
Formula :	C5H5BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZIJEBOLOXOVFY-UHFFFAOYSA-N
M.W :	173.01	Pubchem ID :	10942928
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.7
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.554 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	2.84 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.224 mg/ml ; 0.0013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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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