Ethyl 4-amino-2-(methylthio)pyrimidin-5-carboxylate

Introduction

CAS No. :	776-53-4	MDL No. :	MFCD00090781
Formula :	C8H11N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QINRQIZOBCQKAZ-UHFFFAOYSA-N
M.W :	213.26	Pubchem ID :	222666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.24
TPSA :	103.4 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.54 mg/ml ; 0.00722 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.12 mg/ml ; 0.000565 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.12 mg/ml ; 0.00525 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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