146533-41-7|5-(4-Bromophenyl)-4,6-dichloropyrimidine

Introduction

CAS No. :	146533-41-7	MDL No. :	MFCD13151897
Formula :	C10H5BrCl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WEEFLZORZXLIJE-UHFFFAOYSA-N
M.W :	303.97	Pubchem ID :	19735262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.19
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00272 mg/ml ; 0.00000896 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00607 mg/ml ; 0.00002 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.24
Solubility :	0.000175 mg/ml ; 0.000000574 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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