(E)-Ethyl 4-oxobut-2-enoate

Introduction

CAS No. :	2960-66-9	MDL No. :	MFCD00236170
Formula :	C6H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDGAEBKMHIPSAC-ONEGZZNKSA-N
M.W :	128.13	Pubchem ID :	7019541
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.97
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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	41.5 mg/ml ; 0.324 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	28.1 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	55.9 mg/ml ; 0.437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338-P310	UN#:	2922
Hazard Statements:	H300-H314-H317	Packing Group:	Ⅲ
GHS Pictogram:

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