2-tert-butyl-1,4-phenylene diacetate

Introduction

CAS No. :	7507-48-4	MDL No. :	MFCD00078251
Formula :	C14H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJRALGDWZXRRKL-UHFFFAOYSA-N
M.W :	250.29	Pubchem ID :	82020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.71
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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.137 mg/ml ; 0.000548 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0336 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0429 mg/ml ; 0.000171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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