Ethyl 2-(2-ethyl-1H-imidazol-1-yl)acetate

Introduction

CAS No. :	934172-26-6	MDL No. :	MFCD14632056
Formula :	C9H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SVJZYAZXNRFUCQ-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	61345551
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.97
TPSA :	44.12 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.64 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	3.21 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.49 mg/ml ; 0.00818 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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