2-Fluoro-2-phenylacetic acid

Introduction

CAS No. :	1578-63-8	MDL No. :	MFCD00004221
Formula :	C8H7FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATPPNMLQNZHDOG-UHFFFAOYSA-N
M.W :	154.14	Pubchem ID :	102649
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.04
TPSA :	37.3 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	0.889 mg/ml ; 0.00577 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.838 mg/ml ; 0.00544 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.27 mg/ml ; 0.00826 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P270-P264-P284-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P361-P330-P363-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H315-H319-H330-H335-H301+H311	Packing Group:	Ⅱ
GHS Pictogram:

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