700-85-6 5-Fluoroisobenzofuran-1(3H)-one

Introduction

CAS No. :	700-85-6	MDL No. :	MFCD09842448
Formula :	C8H5FO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KKDJJBAMSYLYQS-UHFFFAOYSA-N
M.W :	152.12	Pubchem ID :	13770566
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.72
TPSA :	26.3 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	1.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.68 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	14.0 mg/ml ; 0.0917 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.22 mg/ml ; 0.00145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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