4-(Dimethoxymethyl)-2-methoxypyrimidine

Introduction

CAS No. :	193746-84-8	MDL No. :	MFCD08275991
Formula :	C8H12N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GEIHKDMHTFBNOP-UHFFFAOYSA-N
M.W :	184.19	Pubchem ID :	21190776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.27
TPSA :	53.47 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	12.4 mg/ml ; 0.0672 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	25.4 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.51 mg/ml ; 0.00822 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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