Methyl 3-(bromomethyl)benzoate

Introduction

CAS No. :	1129-28-8	MDL No. :	MFCD00051437
Formula :	C9H9BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YUHSMQQNPRLEEJ-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	517981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.56
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.116 mg/ml ; 0.000505 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.153 mg/ml ; 0.000668 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0419 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P312-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H303-H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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