4-Fluoro-6-methoxypyrimidine

Introduction

CAS No. :	51421-95-5	MDL No. :	MFCD24204264
Formula :	C5H5FN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AWTUHMFGXGFDQW-UHFFFAOYSA-N
M.W :	128.10	Pubchem ID :	45080334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.48
TPSA :	35.01 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.29 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	4.9 mg/ml ; 0.0382 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.22 mg/ml ; 0.00955 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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