4-(4-Aminophenoxy)-N-methylpicolinamide

Introduction

CAS No. :	284462-37-9	MDL No. :	MFCD08692047
Formula :	C13H13N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXZZBPYPZLAEFC-UHFFFAOYSA-N
M.W :	243.26	Pubchem ID :	16655129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.15
TPSA :	77.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.962 mg/ml ; 0.00396 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.714 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.0117 mg/ml ; 0.0000481 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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