3-Chloro-2-(3-(trifluoromethyl)phenoxy)pyridine

Introduction

CAS No. :	197565-66-5	MDL No. :	MFCD32644579
Formula :	C12H7ClF3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JHFQIWDOKUTRBA-UHFFFAOYSA-N
M.W :	273.64	Pubchem ID :	18008477
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 :	60.77
TPSA :	22.12 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) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	5.7
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.00872 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.0108 mg/ml ; 0.0000393 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.00045 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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