Methyl 5-acetyl-2-bromobenzoate

Introduction

CAS No. :	1263286-07-2	MDL No. :	MFCD17676597
Formula :	C10H9BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPHIAVRWXRZWGE-UHFFFAOYSA-N
M.W :	257.08	Pubchem ID :	46941408
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.62
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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0714 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0445 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0555 mg/ml ; 0.000216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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