2-(4-Fluorophenyl)cyclopropanecarboxylic acid

Introduction

CAS No. :	879324-64-8	MDL No. :	MFCD06804481
Formula :	C10H9FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJJWMUZHTDQZDW-UHFFFAOYSA-N
M.W :	180.18	Pubchem ID :	21864654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.44
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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.984 mg/ml ; 0.00546 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.3 mg/ml ; 0.00724 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.688 mg/ml ; 0.00382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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