2-(Diethylamino)ethyl methacrylate

Introduction

CAS No. :	105-16-8	MDL No. :	MFCD00038314
Formula :	C10H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJIXRGNQPBQWMK-UHFFFAOYSA-N
M.W :	185.26	Pubchem ID :	61012
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.89
TPSA :	29.54 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.35 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	1.24 mg/ml ; 0.00669 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.36 mg/ml ; 0.00735 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H332	Packing Group:	N/A
GHS Pictogram:

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