Ethyl 5-(4-fluorophenyl)-5-oxovalerate

Introduction

CAS No. :	342636-36-6	MDL No. :	MFCD01311503
Formula :	C13H15FO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWLQYFQKWODQQD-UHFFFAOYSA-N
M.W :	238.25	Pubchem ID :	18175128
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.91
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.521 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.236 mg/ml ; 0.00099 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.0112 mg/ml ; 0.000047 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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