1-(4-Fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Introduction

CAS No. :	888721-65-1	MDL No. :	MFCD12546365
Formula :	C13H10FNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BTPCWSQBSXUYHV-UHFFFAOYSA-N
M.W :	247.22	Pubchem ID :	21081529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.92
TPSA :	59.3 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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0895 mg/ml ; 0.000362 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0609 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0529 mg/ml ; 0.000214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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