71887-28-0 Methyl 2-(bromomethyl)-3-methoxybenzoate

Introduction

CAS No. :	71887-28-0	MDL No. :	MFCD04114320
Formula :	C10H11BrO3	Boiling Point :	No data available
Linear Structure Formula :	BrCH2C6H3OCH3COOCH3	InChI Key :	HYLGKOGJOVGRNN-UHFFFAOYSA-N
M.W :	259.10	Pubchem ID :	12527050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.05
TPSA :	35.53 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.292 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.536 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0356 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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