2-(Dimethylamino)ethyl benzoate

Introduction

CAS No. :	2208-05-1	MDL No. :	MFCD00051067
Formula :	C11H15NO2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)2NCH2CH2OCOC6H5	InChI Key :	KJSGODDTWRXQRH-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	75158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.04
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.918 mg/ml ; 0.00475 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.948 mg/ml ; 0.00491 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.189 mg/ml ; 0.000977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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