2-(4-Bromophenoxy)-5-(trifluoromethyl)pyridine

Introduction

CAS No. :	137736-63-1	MDL No. :	MFCD00204096
Formula :	C12H7BrF3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VBTDRWBKGIRTPQ-UHFFFAOYSA-N
M.W :	318.09	Pubchem ID :	2822057
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.46
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	5.81
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.00867 mg/ml ; 0.0000273 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.06
Solubility :	0.0275 mg/ml ; 0.0000865 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.0
Solubility :	0.000317 mg/ml ; 0.000000998 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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