Methyl 3,4-difluorobenzoate

Introduction

CAS No. :	369-25-5	MDL No. :	MFCD00276597
Formula :	C8H6F2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DWRVHDWKWKFSAI-UHFFFAOYSA-N
M.W :	172.13	Pubchem ID :	2775358
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.64
TPSA :	26.3 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.458 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.598 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.162 mg/ml ; 0.00094 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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