70-23-5|Ethyl 3-bromo-2-oxopropanoate

Introduction

CAS No. :	70-23-5	MDL No. :	MFCD00000204
Formula :	C5H7BrO3	Boiling Point :	No data available
Linear Structure Formula :	BrCH2COCO2C2H5	InChI Key :	VICYTAYPKBLQFB-UHFFFAOYSA-N
M.W :	195.01	Pubchem ID :	66144
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.5
TPSA :	43.37 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	5.95 mg/ml ; 0.0305 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	4.21 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	5.24 mg/ml ; 0.0269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	3265
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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