4-(4-Amino-3-fluorophenoxy)-N-methylpicolinamide

Introduction

CAS No. :	757251-39-1	MDL No. :	MFCD09033852
Formula :	C13H12FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQHJPIPGBODVTG-UHFFFAOYSA-N
M.W :	261.25	Pubchem ID :	46835219
Synonyms :		Chemical Name :	4-(4-Amino-3-fluorophenoxy)-N-methylpicolinamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.11
TPSA :	77.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.734 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.603 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00665 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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