3-(2,4-Difluorophenoxy)propanoic acid

Introduction

CAS No. :	777-28-6	MDL No. :	MFCD01764783
Formula :	C9H8F2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KELQPDLVHXMGBI-UHFFFAOYSA-N
M.W :	202.15	Pubchem ID :	302884
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.24
TPSA :	46.53 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.44 mg/ml ; 0.00711 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.34 mg/ml ; 0.00663 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.263 mg/ml ; 0.0013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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