6-Fluoro-4-hydroxy-2H-chromen-2-one

Introduction

CAS No. :	1994-13-4	MDL No. :	MFCD03094006
Formula :	C9H5FO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCOYNGQUPPGRNB-UHFFFAOYSA-N
M.W :	180.13	Pubchem ID :	54691406
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.47
TPSA :	50.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.735 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.67 mg/ml ; 0.00929 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.0874 mg/ml ; 0.000485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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