Ethyl 3-bromo-2-oxopentanoate

Introduction

CAS No. :	113264-43-0	MDL No. :	MFCD14706045
Formula :	C7H11BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NLBXGRQESZKPTO-UHFFFAOYSA-N
M.W :	223.06	Pubchem ID :	14740334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.12
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.4 mg/ml ; 0.00626 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.535 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.18 mg/ml ; 0.00977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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