Diethyl 2,5-dihydroxyterephthalate

Introduction

CAS No. :	5870-38-2	MDL No. :	MFCD00055430
Formula :	C12H14O6	Boiling Point :	-
Linear Structure Formula :	C6H2(OH)2(CO2C2H5)2	InChI Key :	UQOUOXLHXPHDHF-UHFFFAOYSA-N
M.W :	254.24	Pubchem ID :	79980
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.66
TPSA :	93.06 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.255 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.0111 mg/ml ; 0.0000437 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.55 mg/ml ; 0.0061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

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

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