52787-14-1|Methyl 4-(2-methoxy-2-oxoethyl)benzoate

Introduction

CAS No. :	52787-14-1	MDL No. :	MFCD07779210
Formula :	C11H12O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QAQYBHOZQQRJBA-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	10536335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.59
TPSA :	52.6 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.769 mg/ml ; 0.00369 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.29 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.228 mg/ml ; 0.00109 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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