4-Chloro-6-(methoxymethyl)-2-(methylthio)pyrimidine

Introduction

CAS No. :	1499503-95-5	MDL No. :	MFCD28401038
Formula :	C7H9ClN2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RWBYNJVGRHNTJB-UHFFFAOYSA-N
M.W :	204.68	Pubchem ID :	83475870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.62
TPSA :	60.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.91 mg/ml ; 0.00445 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.536 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.101 mg/ml ; 0.000495 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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