2-Methoxy-4-methylpyrimidin-5-amine

Introduction

CAS No. :	908099-97-8	MDL No. :	MFCD19205907
Formula :	C6H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBZVMOAYTYONPW-UHFFFAOYSA-N
M.W :	139.16	Pubchem ID :	55281910
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.89
TPSA :	61.03 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	8.28 mg/ml ; 0.0595 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	11.8 mg/ml ; 0.0848 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.31 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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