(E)-Methyl 3-bromo-2-methyl-3-phenylacrylate

Introduction

CAS No. :	33105-11-2	MDL No. :	N/A
Formula :	C11H11BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIOYGBYNTPFQMG-CSKARUKUSA-N
M.W :	255.11	Pubchem ID :	146013009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.11
TPSA :	26.3 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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0867 mg/ml ; 0.00034 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.134 mg/ml ; 0.000526 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0398 mg/ml ; 0.000156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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