6-(2,4-Dichlorophenoxy)pyridin-3-amine

Introduction

CAS No. :	85686-48-2	MDL No. :	MFCD00052643
Formula :	C11H8Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBBAKFQNAVTALV-UHFFFAOYSA-N
M.W :	255.10	Pubchem ID :	735776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.18
TPSA :	48.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0309 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0269 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00176 mg/ml ; 0.00000692 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

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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