Diethyl 2,2-(1,4-phenylene)diacetate

Introduction

CAS No. :	36076-26-3	MDL No. :	MFCD00032366
Formula :	C14H18O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JRSOAUOHTHOAOP-UHFFFAOYSA-N
M.W :	250.29	Pubchem ID :	284070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.79
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.764 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.268 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0167 mg/ml ; 0.0000668 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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