Ethyl 3,3-dibromo-2-oxopropanoate

Introduction

CAS No. :	76179-25-4	MDL No. :	MFCD25967009
Formula :	C5H6Br2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNNLKNXLOUVIKS-UHFFFAOYSA-N
M.W :	273.91	Pubchem ID :	533760
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	43.37
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.745 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.705 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	2.37 mg/ml ; 0.00867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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

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