Methyl 3-(2-bromoacetyl)benzoate

Introduction

CAS No. :	27475-19-0	MDL No. :	MFCD09834617
Formula :	C10H9BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QOUUCORIWWWPLU-UHFFFAOYSA-N
M.W :	257.08	Pubchem ID :	13612769
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 :	55.79
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.167 mg/ml ; 0.000649 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.14 mg/ml ; 0.000545 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 :	1.98

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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