N,N-Di-(beta-carboethoxyethyl)methylamine

Introduction

CAS No. :	6315-60-2	MDL No. :	MFCD00026916
Formula :	C11H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXZUPKSEIKZASL-UHFFFAOYSA-N
M.W :	231.29	Pubchem ID :	228362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.46
TPSA :	55.84 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	22.2 mg/ml ; 0.0961 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	9.47 mg/ml ; 0.0409 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.48 mg/ml ; 0.00641 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.79

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

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