Ethyl 2-((4-fluorophenyl)amino)-2-oxoacetate

Introduction

CAS No. :	69065-91-4	MDL No. :	MFCD00119045
Formula :	C10H10FNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUBZLXSQKQMFAH-UHFFFAOYSA-N
M.W :	211.19	Pubchem ID :	2774365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.61
TPSA :	55.4 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.64 mg/ml ; 0.00775 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.934 mg/ml ; 0.00442 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.144 mg/ml ; 0.000684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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