5-Bromo-4,6-dichloropyrimidin-2-amine

Introduction

CAS No. :	7781-26-2	MDL No. :	MFCD00275455
Formula :	C4H2BrCl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LAUORAFVFXRKDL-UHFFFAOYSA-N
M.W :	242.89	Pubchem ID :	618288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.16
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.109 mg/ml ; 0.000451 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.153 mg/ml ; 0.000628 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.1 mg/ml ; 0.000413 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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