Ethyl 4,4-diethoxy-3-oxobutanoate

Introduction

CAS No. :	10495-09-7	MDL No. :	MFCD22494947
Formula :	C10H18O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYVRRAANXHHPGH-UHFFFAOYSA-N
M.W :	218.25	Pubchem ID :	11138577
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.84
TPSA :	61.83 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	14.0 mg/ml ; 0.0644 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	3.26 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	3.18 mg/ml ; 0.0146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.66

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

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