Ethyl 3,3-diethoxypropionate

Introduction

CAS No. :	10601-80-6	MDL No. :	MFCD00009865
Formula :	C9H18O4	Boiling Point :	-
Linear Structure Formula :	(C2H5O)2CHCH2COOC2H5	InChI Key :	SIALOQYKFQEKOG-UHFFFAOYSA-N
M.W :	190.24	Pubchem ID :	66389
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.83
TPSA :	44.76 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	14.0 mg/ml ; 0.0734 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	5.37 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.5 mg/ml ; 0.0131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P370+P378-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335-H227	Packing Group:	N/A
GHS Pictogram:

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