3-Fluoro-1,2-phenylene bis(3-hydroxybenzoate)

Introduction

CAS No. :	1223397-11-2	MDL No. :	MFCD24387113
Formula :	C20H13FO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRSWCCBXIHFKKY-UHFFFAOYSA-N
M.W :	368.31	Pubchem ID :	46830365
Synonyms :		Chemical Name :	3-Fluoro-1,2-phenylene bis(3-hydroxybenzoate)

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.25
TPSA :	93.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00554 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.79
Solubility :	0.000596 mg/ml ; 0.00000162 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000478 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

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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