Methyl 5-bromopyrimidine-2-carboxylate

Introduction

CAS No. :	89581-38-4	MDL No. :	MFCD11111606
Formula :	C6H5BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XILAKTMDKMVJQV-UHFFFAOYSA-N
M.W :	217.02	Pubchem ID :	45790831
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.01
TPSA :	52.08 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	7.8 mg/ml ; 0.0359 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	51.6 mg/ml ; 0.238 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.56 mg/ml ; 0.00258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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

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