Methyl 2-(pyrimidin-4-yl)acetate

Introduction

CAS No. :	863032-29-5	MDL No. :	MFCD13705337
Formula :	C7H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	STIMNXVCLRQRAI-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	21486902
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.9
TPSA :	52.08 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	14.9 mg/ml ; 0.0982 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	32.1 mg/ml ; 0.211 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.16 mg/ml ; 0.00766 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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