5-Fluoropyrimidin-4-amine

Introduction

CAS No. :	811450-26-7	MDL No. :	MFCD00223685
Formula :	C4H4FN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PKZMNMQCFNJXEH-UHFFFAOYSA-N
M.W :	113.09	Pubchem ID :	3478696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.39
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	9.6 mg/ml ; 0.0849 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	28.6 mg/ml ; 0.253 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	3.46 mg/ml ; 0.0306 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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