Ethyl 4-pyrimidinecarboxylate

Introduction

CAS No. :	62846-82-6	MDL No. :	MFCD09832999
Formula :	C7H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DWRWSNAREGLUHZ-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	13639438
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 :	38.12
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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	13.5 mg/ml ; 0.0887 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	27.1 mg/ml ; 0.178 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 :	1.76

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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