4-Fluoro-6-methoxypyrimidin-2-amine

Introduction

CAS No. :	130687-25-1	MDL No. :	MFCD00233534
Formula :	C5H6FN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTRXRDJKTBCVNS-UHFFFAOYSA-N
M.W :	143.12	Pubchem ID :	759140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.89
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	4.77 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	5.14 mg/ml ; 0.0359 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	3.02 mg/ml ; 0.0211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P363-P501	UN#:	3261
Hazard Statements:	H302-H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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