tert-Butyl benzoate

Introduction

CAS No. :	774-65-2	MDL No. :	MFCD00048244
Formula :	C11H14O2	Boiling Point :	No data available
Linear Structure Formula :	(C6H5)C(O)O(C(CH3)3)	InChI Key :	LYDRKKWPKKEMNZ-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	69886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.18
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.265 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.192 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.0906 mg/ml ; 0.000508 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501	UN#:
Hazard Statements:	H227-H315	Packing Group:
GHS Pictogram:

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