2,6-Diethyl-4-methylaniline

Introduction

CAS No. :	24544-08-9	MDL No. :	MFCD00035950
Formula :	C11H17N	Boiling Point :	No data available
Linear Structure Formula :	(CH3)(C2H5)2C6H2NH2	InChI Key :	OIXUMNZGNCAOKY-UHFFFAOYSA-N
M.W :	163.26	Pubchem ID :	90536
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.36
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) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.128 mg/ml ; 0.000783 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0623 mg/ml ; 0.000382 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0163 mg/ml ; 0.0001 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:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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