2-Ethoxy-5-fluoropyrimidin-4-amine

Introduction

CAS No. :	56076-21-2	MDL No. :	MFCD18973123
Formula :	C6H8FN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNPWKSQAHRVMMH-UHFFFAOYSA-N
M.W :	157.15	Pubchem ID :	92005
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.69
TPSA :	61.03 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.92

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 :	5.17 mg/ml ; 0.0329 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	5.13 mg/ml ; 0.0326 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.27 mg/ml ; 0.00809 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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