Diethyl 3,3-Diethoxypropane-1,1-dicarboxylate

Introduction

CAS No. :	21339-47-9	MDL No. :	MFCD00671525
Formula :	C13H24O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VQUXMFKGQFXVBC-UHFFFAOYSA-N
M.W :	276.33	Pubchem ID :	298328
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.34
TPSA :	71.06 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	3.22 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-2.97
Solubility :	0.294 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	1.08 mg/ml ; 0.00391 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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