(R)-5-Bromo-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-2-amine

Introduction

CAS No. :	877399-00-3	MDL No. :	MFCD18207061
Formula :	C13H10BrCl2FN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URFUZAZEKBBCEY-ZCFIWIBFSA-N
M.W :	380.04	Pubchem ID :	11689426
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.11
TPSA :	48.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	5.12
Log Po/w (MLOGP) :	3.9
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.23
Solubility :	0.00225 mg/ml ; 0.00000593 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.15
Solubility :	0.0027 mg/ml ; 0.0000071 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.000083 mg/ml ; 0.000000218 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.03

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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