2-Acetoxybenzoic anhydride

Introduction

CAS No. :	1466-82-6	MDL No. :	MFCD00013236
Formula :	C18H14O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OAWXYINGQXLWOE-UHFFFAOYSA-N
M.W :	342.30	Pubchem ID :	15110
Synonyms :		Chemical Name :	2-Acetoxybenzoic anhydride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.63
TPSA :	95.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.146 mg/ml ; 0.000426 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0231 mg/ml ; 0.0000674 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.0073 mg/ml ; 0.0000213 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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