Ethyl 2-fluorobenzoate

Introduction

CAS No. :	443-26-5	MDL No. :	MFCD00039214
Formula :	C9H9FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUWPGPOBTHOLHF-UHFFFAOYSA-N
M.W :	168.17	Pubchem ID :	67953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.49
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.45
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) :	-2.43
Solubility :	0.619 mg/ml ; 0.00368 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.707 mg/ml ; 0.00421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.119 mg/ml ; 0.000706 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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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