2-Ethyl-6-methylaniline

Introduction

CAS No. :	24549-06-2	MDL No. :	MFCD00007752
Formula :	C9H13N	Boiling Point :	-
Linear Structure Formula :	(C2H5)(CH3)C6H3NH2	InChI Key :	JJVKJJNCIILLRP-UHFFFAOYSA-N
M.W :	135.21	Pubchem ID :	32485
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.59
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.365 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.349 mg/ml ; 0.00258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.0883 mg/ml ; 0.000653 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P260-P280-P304+P340-P311	UN#:	2810
Hazard Statements:	H227-H302-H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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