Ethyl 4-chloro-6-methyl-2-(methylthio)pyrimidine-5-carboxylate

Introduction

CAS No. :	583878-42-6	MDL No. :	MFCD08063161
Formula :	C9H11ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IVZWCVGIENDCRO-UHFFFAOYSA-N
M.W :	246.71	Pubchem ID :	22225416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.82
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.216 mg/ml ; 0.000874 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0307 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0564 mg/ml ; 0.000229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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