4-(Dimethoxymethyl)-2-(methylthio)pyrimidine

Introduction

CAS No. :	180869-36-7	MDL No. :	MFCD08275990
Formula :	C8H12N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTYFBMBIEDVSIA-UHFFFAOYSA-N
M.W :	200.26	Pubchem ID :	15407007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.5
TPSA :	69.54 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.88 mg/ml ; 0.0244 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.49 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.696 mg/ml ; 0.00348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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