2-Chloro-6-fluoroanisole

Introduction

CAS No. :	53145-38-3	MDL No. :	MFCD01631573
Formula :	C7H6ClFO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QASFEHCRPLPGES-UHFFFAOYSA-N
M.W :	160.57	Pubchem ID :	2773581
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.9
TPSA :	9.23 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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.223 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.565 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0626 mg/ml ; 0.00039 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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