4-(Benzyloxy)-4-oxobutanoic acid

Introduction

CAS No. :	103-40-2	MDL No. :	MFCD00447717
Formula :	C11H12O4	Boiling Point :	-
Linear Structure Formula :	HO2CC2H4CO2C7H7	InChI Key :	UGUBQKZSNQWWEV-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	8788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.69
TPSA :	63.6 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.71
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) :	-1.93
Solubility :	2.44 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-2.37
Solubility :	0.887 mg/ml ; 0.00426 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.434 mg/ml ; 0.00208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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