2-Chloro-1-fluoro-4-methoxybenzene

Introduction

CAS No. :	202925-07-3	MDL No. :	MFCD00070778
Formula :	C7H6ClFO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWKKEILFRAYSDQ-UHFFFAOYSA-N
M.W :	160.57	Pubchem ID :	2773585
Synonyms :		Chemical Name :	2-Chloro-1-fluoro-4-methoxybenzene

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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.193 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.445 mg/ml ; 0.00277 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 :	1.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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