Methyl 2-oxobutanoate

Introduction

CAS No. :	3952-66-7	MDL No. :	MFCD03093092
Formula :	C5H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPIWVCAMONZQCP-UHFFFAOYSA-N
M.W :	116.12	Pubchem ID :	545127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.63
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
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) :	1.24
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	25.5 mg/ml ; 0.22 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	13.0 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	26.4 mg/ml ; 0.228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P273-P305+P351+P338-P342+P311	UN#:	1993
Hazard Statements:	H225-H319-H334-H412	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine