Ethyl 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylate

Introduction

CAS No. :	959070-42-9	MDL No. :	MFCD12828684
Formula :	C8H8Cl2N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HXNWMDJXIPNHBK-UHFFFAOYSA-N
M.W :	267.13	Pubchem ID :	533817
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.86
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0774 mg/ml ; 0.00029 mol/l
Class :	Soluble
Log S (Ali) :	-4.49
Solubility :	0.00872 mg/ml ; 0.0000326 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0365 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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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