Methyl 4-(4-fluorophenyl)pyrimidine-2-carboxylate

Introduction

CAS No. :	1401162-80-8	MDL No. :	MFCD27952756
Formula :	C12H9FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBERHMNLNASCPS-UHFFFAOYSA-N
M.W :	232.21	Pubchem ID :	68312492
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.71
TPSA :	52.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.255 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.309 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00682 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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