Ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-yl)acetate

Introduction

CAS No. :	61727-34-2	MDL No. :	MFCD11977460
Formula :	C9H11ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NJCDAOMVXVONIU-UHFFFAOYSA-N
M.W :	246.71	Pubchem ID :	295792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.44
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.496 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0943 mg/ml ; 0.000382 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0542 mg/ml ; 0.00022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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