Methyl 5-fluoropyrimidine-2-carboxylate

Introduction

CAS No. :	1227575-47-4	MDL No. :	MFCD16611615
Formula :	C6H5FN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BAWZGVWTHJYDFE-UHFFFAOYSA-N
M.W :	156.12	Pubchem ID :	53299269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.27
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) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	31.5 mg/ml ; 0.202 mol/l
Class :	Very soluble
Log S (Ali) :	-0.01
Solubility :	152.0 mg/ml ; 0.973 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.58 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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