Methyl 2,3-difluorobenzoate

Introduction

CAS No. :	18355-74-3	MDL No. :	MFCD06203674
Formula :	C8H6F2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMTHVBOWAILEFZ-UHFFFAOYSA-N
M.W :	172.13	Pubchem ID :	2782927
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.76 mg/ml ; 0.00442 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.38 mg/ml ; 0.00802 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 :	1.47

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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