2-Acetoxy-5-(2-bromoacetyl)benzyl acetate

Introduction

CAS No. :	24085-07-2	MDL No. :	MFCD00486539
Formula :	C13H13BrO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVJPOKCPMZBJOX-UHFFFAOYSA-N
M.W :	329.14	Pubchem ID :	11278896
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.87
TPSA :	69.67 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.508 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.392 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0241 mg/ml ; 0.0000733 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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