(E)-Methyl 2-(2-(bromomethyl)phenyl)-3-methoxyacrylate

Introduction

CAS No. :	117428-49-6	MDL No. :	MFCD16038453
Formula :	C12H13BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MGUDGDSNHPKOLL-DHZHZOJOSA-N
M.W :	285.13	Pubchem ID :	9925856
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.16
TPSA :	35.53 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.205 mg/ml ; 0.00072 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.349 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0324 mg/ml ; 0.000114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3261
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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