3-(2,4-Difluorophenyl)propionic acid

Introduction

CAS No. :	134672-70-1	MDL No. :	MFCD04116052
Formula :	C9H8F2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XAPRKUUFZCSOTE-UHFFFAOYSA-N
M.W :	186.16	Pubchem ID :	4986395
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 :	1.0
Molar Refractivity :	42.71
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.887 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.965 mg/ml ; 0.00518 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.135 mg/ml ; 0.000724 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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