(E)-Ethyl 4-bromobut-2-enoate

Introduction

CAS No. :	37746-78-4	MDL No. :	MFCD00000247
Formula :	C6H9BrO2	Boiling Point :	-
Linear Structure Formula :	BrCH2CHCHCO2CH2CH3	InChI Key :	FHGRPBSDPBRTLS-ONEGZZNKSA-N
M.W :	193.04	Pubchem ID :	5373944
Synonyms :		Chemical Name :	(E)-Ethyl 4-bromobut-2-enoate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.64
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.7 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	4.22 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.76 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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