Methyl 4-((5-bromopyrimidin-2-yl)oxy)benzoate

Introduction

CAS No. :	926304-76-9	MDL No. :	MFCD09743706
Formula :	C12H9BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVRYSDLIBPCSQF-UHFFFAOYSA-N
M.W :	309.12	Pubchem ID :	27274825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.53
TPSA :	61.31 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0724 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0877 mg/ml ; 0.000284 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00465 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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