2,6-Diethylaniline

Introduction

CAS No. :	579-66-8	MDL No. :	MFCD00007753
Formula :	C10H15N	Boiling Point :	-
Linear Structure Formula :	(C2H5)2C6H3NH2	InChI Key :	FOYHNROGBXVLLX-UHFFFAOYSA-N
M.W :	149.23	Pubchem ID :	11369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.39
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	2.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.273 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.188 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0372 mg/ml ; 0.000249 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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