4-(Dimethoxymethyl)-2-(methylsulfonyl)pyrimidine

Introduction

CAS No. :	874279-26-2	MDL No. :	MFCD27931047
Formula :	C8H12N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEDAIGDHJAKXIN-UHFFFAOYSA-N
M.W :	232.26	Pubchem ID :	57937551
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.88
TPSA :	86.76 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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	-0.56
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	25.5 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (Ali) :	-0.79
Solubility :	37.5 mg/ml ; 0.161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.23 mg/ml ; 0.0053 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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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