4-((5-Bromopyrimidin-2-yl)oxy)aniline

Introduction

CAS No. :	76660-37-2	MDL No. :	MFCD09152747
Formula :	C10H8BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NZWKWSKOAISTNU-UHFFFAOYSA-N
M.W :	266.09	Pubchem ID :	11659000
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.65
TPSA :	61.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.146 mg/ml ; 0.000549 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.272 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.0105 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.99

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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