2-Chloro-3-(trifluoromethoxy)pyridine

Introduction

CAS No. :	1206980-39-3	MDL No. :	MFCD17168453
Formula :	C6H3ClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJUMNUANNCTDHC-UHFFFAOYSA-N
M.W :	197.54	Pubchem ID :	49871751
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.93
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.277 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.534 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.106 mg/ml ; 0.000535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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