51145-57-4|Ethyl 2-((dimethylamino)methylene)-3-oxobutanoate

Introduction

CAS No. :	51145-57-4	MDL No. :	MFCD00087563
Formula :	C9H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LQSOVGAUOHMPLK-SOFGYWHQSA-N
M.W :	185.22	Pubchem ID :	2763877
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.28
TPSA :	46.61 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	13.9 mg/ml ; 0.0751 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	9.33 mg/ml ; 0.0504 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	23.4 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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

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