Methyl (2-bromobenzoyl)acetate

Introduction

CAS No. :	294881-08-6	MDL No. :	MFCD03424775
Formula :	C10H9BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMLPQBSYXCTIEC-UHFFFAOYSA-N
M.W :	257.08	Pubchem ID :	2757150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.24
TPSA :	43.37 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.298 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.364 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0533 mg/ml ; 0.000207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.76

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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