1-(2,6-Dimethylphenoxy)propan-2-amine hydrochloride

Introduction

CAS No. :	5370-01-4	MDL No. :	MFCD00216024
Formula :	C11H18ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFEIBWMZVIVJLQ-UHFFFAOYSA-N
M.W :	215.72	Pubchem ID :	21467
Synonyms :	KOE-1173 hydrochloride;Mexiletine (hydrochloride);Ko 1173;Mexiletine hydrochloride	Chemical Name :	1-(2,6-Dimethylphenoxy)propan-2-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.15
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.151 mg/ml ; 0.0007 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.0958 mg/ml ; 0.000444 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0875 mg/ml ; 0.000406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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