4-Bromo-6-methylpyrimidine

Introduction

CAS No. :	69543-98-2	MDL No. :	MFCD00234065
Formula :	C5H5BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GBPCCNWUSHSRTM-UHFFFAOYSA-N
M.W :	173.01	Pubchem ID :	45117387
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.613 mg/ml ; 0.00354 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	3.36 mg/ml ; 0.0194 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 :	1.77

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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