Ethyl 2,3-Dibromopropionate

Introduction

CAS No. :	3674-13-3	MDL No. :	MFCD00000212
Formula :	C5H8Br2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OENICUBCLXKLJQ-UHFFFAOYSA-N
M.W :	259.92	Pubchem ID :	97945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.17
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.838 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.46 mg/ml ; 0.0056 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.781 mg/ml ; 0.00301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P501-P270-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P362-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2922
Hazard Statements:	H301+H311-H314-H227	Packing Group:	Ⅱ
GHS Pictogram:

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