Phenyl (4,6-dimethoxypyrimidin-2-yl)carbamate

Introduction

CAS No. :	89392-03-0	MDL No. :	MFCD02947731
Formula :	C13H13N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MESPVSMSORHLAX-UHFFFAOYSA-N
M.W :	275.26	Pubchem ID :	10945667
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.92
TPSA :	82.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.256 mg/ml ; 0.000931 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0615 mg/ml ; 0.000223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0188 mg/ml ; 0.0000684 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.75

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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