Ethyl 2-amino-4-methylpyrimidine-5-carboxylate

Introduction

CAS No. :	81633-29-6	MDL No. :	MFCD00052622
Formula :	C8H11N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YBFVMJRSZCVJJP-UHFFFAOYSA-N
M.W :	181.19	Pubchem ID :	459813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.49
TPSA :	78.1 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	7.16 mg/ml ; 0.0395 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.79 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.25 mg/ml ; 0.0069 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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