4-(Dimethoxymethyl)-2-methylpyrimidine

Introduction

CAS No. :	175277-33-5	MDL No. :	MFCD00085137
Formula :	C8H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VDXHJWMLYFVGDL-UHFFFAOYSA-N
M.W :	168.19	Pubchem ID :	2799572
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.75
TPSA :	44.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	0.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	10.0 mg/ml ; 0.0596 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	29.2 mg/ml ; 0.174 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.774 mg/ml ; 0.0046 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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