128942-39-2 7-Fluoro-4-oxo-4H-chromene-2-carboxylic acid

Introduction

CAS No. :	128942-39-2	MDL No. :	MFCD11877866
Formula :	C10H5FO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NOSMZQCJSBUIMM-UHFFFAOYSA-N
M.W :	208.14	Pubchem ID :	14567874
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.4
TPSA :	67.51 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.468 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.358 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.112 mg/ml ; 0.000536 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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

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