270912-79-3 2-((5-Bromopyrimidin-2-yl)oxy)acetic acid

Introduction

CAS No. :	270912-79-3	MDL No. :	MFCD09753920
Formula :	C6H5BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNKPSWPVUXFTJB-UHFFFAOYSA-N
M.W :	233.02	Pubchem ID :	22257920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.8
TPSA :	72.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.59 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	3.01 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.17 mg/ml ; 0.00931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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