4-Ethoxy-2-methylene-4-oxobutanoic acid

Introduction

CAS No. :	57718-07-7	MDL No. :	MFCD00059138
Formula :	C7H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTTAGBVNSDJDTE-UHFFFAOYSA-N
M.W :	158.15	Pubchem ID :	533740
Synonyms :		Chemical Name :	4-Ethoxy-2-methylene-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.35
TPSA :	63.6 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	23.0 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	5.51 mg/ml ; 0.0349 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	42.3 mg/ml ; 0.267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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