2-((3-Fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoic acid

Introduction

CAS No. :	1289942-66-0	MDL No. :	MFCD22581651
Formula :	C12H15FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAAHEGARPMZSTJ-UHFFFAOYSA-N
M.W :	254.26	Pubchem ID :	67106897
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.93
TPSA :	78.43 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.4 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.48 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.122 mg/ml ; 0.000481 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.78

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

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