1-(2,6-Dimethoxyphenyl)ethanamine hydrochloride

Introduction

CAS No. :	1087707-43-4	MDL No. :	MFCD30478930
Formula :	C10H16ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKXUVOAXVRXVQT-UHFFFAOYSA-N
M.W :	217.69	Pubchem ID :	122198510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.87
TPSA :	44.48 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.257 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.153 mg/ml ; 0.000704 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.406 mg/ml ; 0.00187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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