Ethyl cis-3-Bromoacrylate

Introduction

CAS No. :	31930-34-4	MDL No. :	MFCD00674501
Formula :	C5H7BrO2	Boiling Point :	-
Linear Structure Formula :	Br(CH)2CO2C2H5	InChI Key :	UJTJVQIYRQALIK-ARJAWSKDSA-N
M.W :	179.01	Pubchem ID :	643842
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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.1 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	4.86 mg/ml ; 0.0271 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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