2-Methoxyphenyl 2-acetoxybenzoate

Introduction

CAS No. :	55482-89-8	MDL No. :	MFCD00864354
Formula :	C16H14O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSJFYRYGGKLQBT-UHFFFAOYSA-N
M.W :	286.28	Pubchem ID :	68749
Synonyms :		Chemical Name :	2-Methoxyphenyl 2-acetoxybenzoate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.83
TPSA :	61.83 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.105 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0446 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00451 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.28

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

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