Methyl 4-fluoro-2-methoxybenzoate

Introduction

CAS No. :	204707-42-6	MDL No. :	MFCD06203990
Formula :	C9H9FO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJUAEPNTXDJBRX-UHFFFAOYSA-N
M.W :	184.16	Pubchem ID :	10241478
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.17
TPSA :	35.53 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.619 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.559 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.242 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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