5-Bromo-2,4-dichloro-6-methylpyrimidine

Introduction

CAS No. :	56745-01-8	MDL No. :	MFCD00504524
Formula :	C5H3BrCl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRWAPFKBOJWJGU-UHFFFAOYSA-N
M.W :	241.90	Pubchem ID :	4591837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	44.72
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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0373 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0891 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0179 mg/ml ; 0.0000741 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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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