3-(Benzyloxy)-3-oxopropanoic acid

Introduction

CAS No. :	40204-26-0	MDL No. :	MFCD00138132
Formula :	C10H10O4	Boiling Point :	-
Linear Structure Formula :	C6H5CH2O2CCH2CO2H	InChI Key :	CFLAHQSWDKNWPW-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	181659
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	48.89
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.63 mg/ml ; 0.00838 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.477 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.04 mg/ml ; 0.00533 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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

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