(4S,5S)-Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

Introduction

CAS No. :	73346-73-3	MDL No. :	MFCD18785757
Formula :	C11H18O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCNKHXZIPATURB-YUMQZZPRSA-N
M.W :	246.26	Pubchem ID :	774788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.65
TPSA :	71.06 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	5.66 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.77 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	8.5 mg/ml ; 0.0345 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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