1-Fluoro-3-methoxybenzene

Introduction

CAS No. :	456-49-5	MDL No. :	MFCD00000335
Formula :	C7H7FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFJNOXOAIFNSBX-UHFFFAOYSA-N
M.W :	126.13	Pubchem ID :	9975
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	32.89
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) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.367 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	0.807 mg/ml ; 0.0064 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.218 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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