32328-03-3|Diethyl 3-hydroxyglutarate

Introduction

CAS No. :	32328-03-3	MDL No. :	MFCD00009202
Formula :	C9H16O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OLLQYIBTJXUEEX-UHFFFAOYSA-N
M.W :	204.22	Pubchem ID :	96259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.11
TPSA :	72.83 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	54.7 mg/ml ; 0.268 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	17.4 mg/ml ; 0.0851 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	15.1 mg/ml ; 0.0738 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.21

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

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