4-(2-Methoxy-2-oxoethyl)benzoic acid

Introduction

CAS No. :	87524-66-1	MDL No. :	MFCD18782075
Formula :	C10H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LUFHLJPQDOKZKU-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	13816144
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.27
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.59 mg/ml ; 0.0082 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.592 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.08 mg/ml ; 0.00555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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