946505-09-5 2-(4-Fluorophenyl)-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

Introduction

CAS No. :	946505-09-5	MDL No. :	MFCD26096712
Formula :	C11H7FN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BFPCWYOMCDHJNZ-UHFFFAOYSA-N
M.W :	234.18	Pubchem ID :	66767171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.75
TPSA :	72.19 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.62 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.674 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.287 mg/ml ; 0.00122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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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