Methyl 4-bromobut-2-enoate

Introduction

CAS No. :	1117-71-1	MDL No. :	MFCD00000246
Formula :	C5H7BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWIKCBHOVNDESJ-NSCUHMNNSA-N
M.W :	179.01	Pubchem ID :	5369175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.83
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	6.15 mg/ml ; 0.0344 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	9.48 mg/ml ; 0.053 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	8.93 mg/ml ; 0.0499 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405-P403+P235-P405	UN#:	1760
Hazard Statements:	H314-H227	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine