4-Fluoro-1,2-dimethoxybenzene

Introduction

CAS No. :	398-62-9	MDL No. :	MFCD00012201
Formula :	C8H9FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DAGKHJDZYJFWSO-UHFFFAOYSA-N
M.W :	156.15	Pubchem ID :	593640
Synonyms :		Chemical Name :	4-Fluoro-1,2-dimethoxybenzene

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.38
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	0.875 mg/ml ; 0.0056 mol/l
Class :	Soluble
Log S (Ali) :	-1.87
Solubility :	2.11 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.189 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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