(E)-Methyl 2-((dimethylamino)methylene)-3-oxobutanoate

Introduction

CAS No. :	203186-56-5	MDL No. :	MFCD08689663
Formula :	C8H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RPFZLULJSPXVDO-FNORWQNLSA-N
M.W :	171.19	Pubchem ID :	15084433
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.48
TPSA :	46.61 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	23.1 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	20.9 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	55.7 mg/ml ; 0.325 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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