Ethyl 2-methyl-3-oxobutanoate

Introduction

CAS No. :	609-14-3	MDL No. :	MFCD00009164
Formula :	C7H12O3	Boiling Point :	No data available
Linear Structure Formula :	OC(CH3)CH(CH3)C(OC2H5)O	InChI Key :	FNENWZWNOPCZGK-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.25
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	13.1 mg/ml ; 0.0905 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	5.66 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	11.2 mg/ml ; 0.0778 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501-P264-P337+P313-P305+P351+P338	UN#:
Hazard Statements:	H319-H227	Packing Group:
GHS Pictogram:

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