2-Fluoroisophthalic acid

Introduction

CAS No. :	1583-65-9	MDL No. :	MFCD00042505
Formula :	C8H5FO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWOLBEJAJWCIGK-UHFFFAOYSA-N
M.W :	184.12	Pubchem ID :	2805671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.32
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.51 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	1.09 mg/ml ; 0.00591 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	6.92 mg/ml ; 0.0376 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

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

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